(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol

C24H42O2 — CID 143211178

IUPAC(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol
SMILESCC(C)[C@H](O)CC[C@H](C)C1CC[C@@H](/C=C/C=C2/CCC[C@H](O)C2)C1(C)C
InChIInChI=1S/C24H42O2/c1-17(2)23(26)15-12-18(3)22-14-13-20(24(22,4)5)10-6-8-19-9-7-11-21(25)16-19/h6,8,10,17-18,20-23,25-26H,7,9,11-16H2,1-5H3/b10-6+,19-8-/t18-,20+,21-,22?,23+/m0/s1
InChIKeyISWMBGACIYCIIG-VXHJVSCVSA-N
MW362.60 g/mol
LogP5.89
Rot. Bonds7

About (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol

(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol (PubChem CID 143211178) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol
PubChem CID143211178
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol
SMILESCC(C)[C@H](O)CC[C@H](C)C1CC[C@@H](/C=C/C=C2/CCC[C@H](O)C2)C1(C)C
InChIInChI=1S/C24H42O2/c1-17(2)23(26)15-12-18(3)22-14-13-20(24(22,4)5)10-6-8-19-9-7-11-21(25)16-19/h6,8,10,17-18,20-23,25-26H,7,9,11-16H2,1-5H3/b10-6+,19-8-/t18-,20+,21-,22?,23+/m0/s1
InChIKeyISWMBGACIYCIIG-VXHJVSCVSA-N
XLogP5.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,3R)-5-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
CID 87505239
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87775809
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
CID 88711184
trans-(1R,3S)-5-[3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 91453123
trans-(1R,3S,5Z)-5-[(E)-3-[(1S,3R)-3-[(2S,5S)-5-hydroxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 11689951
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155573646
(3S,10R,13R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118082139
(3S,10R,13R,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 16759975
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
(3S,9R,10S,13R,14R,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162432390
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 22797544

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol (CID 143211178) is (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol is CC(C)[C@H](O)CC[C@H](C)C1CC[C@@H](/C=C/C=C2/CCC[C@H](O)C2)C1(C)C.
What is the InChIKey of (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol?
The InChIKey is ISWMBGACIYCIIG-VXHJVSCVSA-N. The full InChI is InChI=1S/C24H42O2/c1-17(2)23(26)15-12-18(3)22-14-13-20(24(22,4)5)10-6-8-19-9-7-11-21(25)16-19/h6,8,10,17-18,20-23,25-26H,7,9,11-16H2,1-5H3/b10-6+,19-8-/t18-,20+,21-,22?,23+/m0/s1.
What are the key properties of (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol?
(1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol has a molecular weight of 362.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(E)-3-[(1S)-3-[(2S,5R)-5-hydroxy-6-methylheptan-2-yl]-2,2-dimethylcyclopentyl]prop-2-enylidene]cyclohexan-1-ol is sourced from PubChem (CID 143211178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).