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

C24H38O3 — CID 101186373

IUPACtrans-(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
SMILESCC(C)(O)C#CCC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C24H38O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,7,11,13-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1
InChIKeyABGIOYAJBHMDGJ-QRDPLHEUSA-N
MW374.57 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 101186373) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID101186373
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Nametrans-(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
SMILESCC(C)(O)C#CCC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C24H38O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,7,11,13-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1
InChIKeyABGIOYAJBHMDGJ-QRDPLHEUSA-N
XLogP4.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
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,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143026057
trans-(1R,3R)-5-(2,2-dimethylpropylidene)cyclohexane-1,3-diol
CID 58687838
[(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 161097329
cis-(1R,3S)-5-[(2E)-2-[3-(6-ethyl-6-hydroxyoct-4-ynoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol
CID 11518220
trans-(1R,3R)-5-[12,12,12-trifluoro-11-hydroxy-7,7-dimethyl-11-(trifluoromethyl)dodec-2-enylidene]cyclohexane-1,3-diol
CID 173271316
(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89295447
cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol
CID 10875963
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
trans-(1R,3R)-5-[(2Z)-2-[3-(2-hydroxy-2-methylpropoxy)spiro[5.5]undecan-10-ylidene]ethylidene]cyclohexane-1,3-diol
CID 143238762

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C#CCC[C@@]1(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,3R)-3-(5-hydroxy-5-methylhex-3-ynyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is ABGIOYAJBHMDGJ-QRDPLHEUSA-N. The full InChI is InChI=1S/C24H38O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,7,11,13-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.57 g/mol, XLogP of 4.37, 4 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,3R)-3-(5-hydroxy-5-methylhex-3-ynyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 101186373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).