trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C27H46O3 — CID 59054948

IUPACtrans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H46O3/c1-7-15-27(6)22(12-8-11-21-17-23(28)18-25(29)20(21)3)13-14-24(27)19(2)10-9-16-26(4,5)30/h8,11-12,19,22-25,28-30H,3,7,9-10,13-18H2,1-2,4-6H3/b12-8+,21-11-/t19-,22-,23-,24-,25+,27+/m1/s1
InChIKeyVQDFACSBENYQIN-OHVNYPSMSA-N
MW418.66 g/mol
LogP5.95
Rot. Bonds9

About trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 59054948) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID59054948
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Nametrans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H46O3/c1-7-15-27(6)22(12-8-11-21-17-23(28)18-25(29)20(21)3)13-14-24(27)19(2)10-9-16-26(4,5)30/h8,11-12,19,22-25,28-30H,3,7,9-10,13-18H2,1-2,4-6H3/b12-8+,21-11-/t19-,22-,23-,24-,25+,27+/m1/s1
InChIKeyVQDFACSBENYQIN-OHVNYPSMSA-N
XLogP5.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-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 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-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 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-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 13019052
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-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 169424948
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58364265
(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-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 87471947
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88596259
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019073
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10365307
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54326530

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 59054948) is trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C\[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is VQDFACSBENYQIN-OHVNYPSMSA-N. The full InChI is InChI=1S/C27H46O3/c1-7-15-27(6)22(12-8-11-21-17-23(28)18-25(29)20(21)3)13-14-24(27)19(2)10-9-16-26(4,5)30/h8,11-12,19,22-25,28-30H,3,7,9-10,13-18H2,1-2,4-6H3/b12-8+,21-11-/t19-,22-,23-,24-,25+,27+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 418.66 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(E)-3-[(1S,2R,3R)-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-2-propylcyclopentyl]prop-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59054948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).