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

C25H44O3 — CID 87505239

IUPACtrans-(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
SMILESCC(C)[C@H](O)CC[C@H](C)C1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C25H44O3/c1-17(2)23(28)11-10-18(3)25(6)13-12-20(24(25,4)5)9-7-8-19-14-21(26)16-22(27)15-19/h7-9,17-18,20-23,26-28H,10-16H2,1-6H3/b9-7+/t18-,20+,21+,22+,23+,25?/m0/s1
InChIKeyZMRFJTAXNKQYAY-NASWMFPRSA-N
MW392.62 g/mol
LogP5.25
Rot. Bonds7

About 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

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 (PubChem CID 87505239) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID87505239
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Nametrans-(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
SMILESCC(C)[C@H](O)CC[C@H](C)C1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C25H44O3/c1-17(2)23(28)11-10-18(3)25(6)13-12-20(24(25,4)5)9-7-8-19-14-21(26)16-22(27)15-19/h7-9,17-18,20-23,26-28H,10-16H2,1-6H3/b9-7+/t18-,20+,21+,22+,23+,25?/m0/s1
InChIKeyZMRFJTAXNKQYAY-NASWMFPRSA-N
XLogP5.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
(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
trans-(1R,3R)-5-[(E)-3-[(1S,3R)-3-(5-hydroxy-5-methylhex-3-ynyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
CID 101186373
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
CID 11699104
(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol
CID 87794263
(3S,6S)-6-[(1R,3R)-3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1,2,2-trimethylcyclopentyl]-2-methylheptan-3-ol
CID 173095127
(3R)-2,2,3-trimethyl-3-(6-methylheptan-2-yl)cyclopentane-1-carbaldehyde
CID 143211180
(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
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](O)CC[C@H](C)C1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C.
What is the InChIKey of 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?
The InChIKey is ZMRFJTAXNKQYAY-NASWMFPRSA-N. The full InChI is InChI=1S/C25H44O3/c1-17(2)23(28)11-10-18(3)25(6)13-12-20(24(25,4)5)9-7-8-19-14-21(26)16-22(27)15-19/h7-9,17-18,20-23,26-28H,10-16H2,1-6H3/b9-7+/t18-,20+,21+,22+,23+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87505239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).