5317062
  DSViewer          3D                             0

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.3929   -1.4893    0.2003 O   0  0  0  0  0  0  0  0  0  1
    4.9958    2.3052   -0.3984 O   0  0  0  0  0  0  0  0  0  2
    3.6019   -1.0918   -0.0167 C   0  0  2  0  0  0  0  0  0  3
    3.5857    0.4683    0.3754 C   0  0  1  0  0  0  0  0  0  4
    4.8708   -1.7446    0.6359 C   0  0  0  0  0  0  0  0  0  5
    6.1144   -0.9921    0.2521 C   0  0  0  0  0  0  0  0  0  6
    4.9201    1.1149   -0.0766 C   0  0  0  0  0  0  0  0  0  7
    6.1246    0.2845   -0.0628 C   0  0  0  0  0  0  0  0  0  8
    3.6705   -1.3040   -1.5703 C   0  0  0  0  0  0  0  0  0  9
    2.3599    1.3477   -0.0958 C   0  0  0  0  0  0  0  0  0 10
    2.4022   -1.8325    0.5422 C   0  0  0  0  0  0  0  0  0 11
    7.4813    0.6434   -0.3555 C   0  0  0  0  0  0  0  0  0 12
    8.2398   -0.4422   -0.1910 C   0  0  0  0  0  0  0  0  0 13
    2.2882    2.8033    0.2924 C   0  0  0  0  0  0  0  0  0 14
    1.2828    0.8352   -0.6945 C   0  0  0  0  0  0  0  0  0 15
    1.7559   -2.7345   -0.1958 C   0  0  0  0  0  0  0  0  0 16
    7.9827    2.0002   -0.7665 C   0  0  0  0  0  0  0  0  0 17
    3.5955    0.5288    1.4725 H   0  0  0  0  0  0  0  0  0 18
    4.7635   -1.7281    1.7205 H   0  0  0  0  0  0  0  0  0 19
    4.9576   -2.7762    0.2946 H   0  0  0  0  0  0  0  0  0 20
    3.6795   -2.3712   -1.7917 H   0  0  0  0  0  0  0  0  0 21
    4.5789   -0.8449   -1.9605 H   0  0  0  0  0  0  0  0  0 22
    2.8009   -0.8435   -2.0392 H   0  0  0  0  0  0  0  0  0 23
    2.0651   -1.6249    1.5578 H   0  0  0  0  0  0  0  0  0 24
    9.3186   -0.5037   -0.3343 H   0  0  0  0  0  0  0  0  0 25
    1.3805    3.2452   -0.1184 H   0  0  0  0  0  0  0  0  0 26
    3.1581    3.3283   -0.1022 H   0  0  0  0  0  0  0  0  0 27
    2.2742    2.8898    1.3789 H   0  0  0  0  0  0  0  0  0 28
    1.2203   -0.2372   -0.8791 H   0  0  0  0  0  0  0  0  0 29
    0.4655    1.4891   -0.9989 H   0  0  0  0  0  0  0  0  0 30
    2.0883   -2.9463   -1.2120 H   0  0  0  0  0  0  0  0  0 31
    0.8950   -3.2604    0.2168 H   0  0  0  0  0  0  0  0  0 32
    9.0612    1.9589   -0.9184 H   0  0  0  0  0  0  0  0  0 33
    7.7539    2.7248    0.0150 H   0  0  0  0  0  0  0  0  0 34
    7.4969    2.3018   -1.6945 H   0  0  0  0  0  0  0  0  0 35
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 11  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  2  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 14  1  0  0  0
 10 15  2  0  0  0
 11 16  2  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBgAAAGgAAAAAADwSgmAIiBIAABECIAqhSgAACCAAkIAAIiAEECMgMJjaMNRqCGWCk4BEIqQeLzvDvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,6S)-6-ethenyl-3,6-dimethyl-5-(1-methylethenyl)-5,7-dihydrobenzofuran-4-one

> <PUBCHEM_IUPAC_NAME>
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVMJXSJCBLRAPD-DZGCQCFKSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
230.131

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.302

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=COC2=C1C(=O)[C@@H]([C@](C2)(C)C=C)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
12  13  8
3  9  6
4  10  5
6  8  8
8  12  8

$$$$
