73114
  DSViewer          3D                             0

 58 59  0  0  0  0  0  0  0  0999 V2000
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    5.2100    2.4194    0.0275 C   0  0  3  0  0  0  0  0  0  4
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    6.6094   -0.7109   -0.3665 H   0  0  0  0  0  0  0  0  0 25
    6.2154    0.4273   -1.6774 H   0  0  0  0  0  0  0  0  0 26
    4.5326    2.9699    2.0945 H   0  0  0  0  0  0  0  0  0 27
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M  END
> <PUBCHEM_COMPOUND_CID>
73114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAACAAAD0SAgAACAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgABAIAAAAAQAAEgAAAEAGA4PQPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

> <PUBCHEM_IUPAC_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVULBTBTFGYVRC-FFADBYAMSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
308.272

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC(C1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7  1  6
19  2  5
3  13  5
4  6  3
5  14  5

$$$$
