6432687
  DSViewer          3D                             0

 36 37  0  0  0  0  0  0  0  0999 V2000
    4.8737   -1.7986   -0.4754 O   0  0  0  0  0  0  0  0  0  1
    3.7840    0.4180   -0.1991 C   0  0  3  0  0  0  0  0  0  2
    2.5019    1.2025    0.2535 C   0  0  0  0  0  0  0  0  0  3
    3.7273   -1.1478    0.1583 C   0  0  1  0  0  0  0  0  0  4
    5.0878    0.9977    0.3738 C   0  0  0  0  0  0  0  0  0  5
    1.3679    0.5604   -0.5930 C   0  0  0  0  0  0  0  0  0  6
    6.2558    0.2523   -0.3178 C   0  0  0  0  0  0  0  0  0  7
    6.1680   -1.2629   -0.0193 C   0  0  2  0  0  0  0  0  0  8
    2.4206   -1.7337   -0.3218 C   0  0  0  0  0  0  0  0  0  9
    2.1722    1.2089    1.7740 C   0  0  0  0  0  0  0  0  0 10
    2.6134    2.6807   -0.1622 C   0  0  0  0  0  0  0  0  0 11
    3.7847   -1.5371    1.6862 C   0  0  0  0  0  0  0  0  0 12
    1.3496   -0.9724   -0.6015 C   0  0  0  0  0  0  0  0  0 13
    7.3048   -1.9865   -0.7634 C   0  0  0  0  0  0  0  0  0 14
    3.8085    0.5290   -1.2927 H   0  0  0  0  0  0  0  0  0 15
    5.1475    2.0654    0.1623 H   0  0  0  0  0  0  0  0  0 16
    5.1271    0.8375    1.4512 H   0  0  0  0  0  0  0  0  0 17
    0.4135    0.9070   -0.1966 H   0  0  0  0  0  0  0  0  0 18
    1.4801    0.9021   -1.6219 H   0  0  0  0  0  0  0  0  0 19
    6.1982    0.4117   -1.3946 H   0  0  0  0  0  0  0  0  0 20
    7.2032    0.6395    0.0572 H   0  0  0  0  0  0  0  0  0 21
    6.3009   -1.4232    1.0556 H   0  0  0  0  0  0  0  0  0 22
    2.3437   -2.8139   -0.4460 H   0  0  0  0  0  0  0  0  0 23
    1.2635    1.7855    1.9468 H   0  0  0  0  0  0  0  0  0 24
    2.9982    1.6603    2.3236 H   0  0  0  0  0  0  0  0  0 25
    2.0234    0.1855    2.1184 H   0  0  0  0  0  0  0  0  0 26
    1.7192    3.2166    0.1562 H   0  0  0  0  0  0  0  0  0 27
    2.7099    2.7477   -1.2459 H   0  0  0  0  0  0  0  0  0 28
    3.4900    3.1259    0.3084 H   0  0  0  0  0  0  0  0  0 29
    2.9478   -1.0762    2.2108 H   0  0  0  0  0  0  0  0  0 30
    4.7217   -1.1838    2.1168 H   0  0  0  0  0  0  0  0  0 31
    3.7243   -2.6207    1.7881 H   0  0  0  0  0  0  0  0  0 32
    0.4137   -1.4735   -0.8487 H   0  0  0  0  0  0  0  0  0 33
    8.2655   -1.5942   -0.4300 H   0  0  0  0  0  0  0  0  0 34
    7.1990   -1.8237   -1.8360 H   0  0  0  0  0  0  0  0  0 35
    7.2560   -3.0547   -0.5519 H   0  0  0  0  0  0  0  0  0 36
  1  4  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 15  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  9  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6 13  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 14  1  0  0  0
  8 22  1  0  0  0
  9 13  2  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAGgAAAAAAD1SggAICAAAABACAACBCAAAAAAAgAAAICAAAAAgABAIAIQACEAAEgAAIIAOAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-1-benzopyran

> <PUBCHEM_IUPAC_NAME>
(2S,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11?,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVTQSEFLDHBCDZ-CCQDYZPNSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
194.167

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
194.313

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(CC=CC2(O1)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCC2[C@](O1)(C=CCC2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  15  3
4  12  5
8  14  6

$$$$
