trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol

C27H46O3 — CID 59054911

IUPACtrans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\C[C@]2(C)CC[C@H](CCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H46O3/c1-7-27(30,8-2)16-11-13-22-14-17-26(6,25(22,4)5)15-10-9-12-21-18-23(28)19-24(29)20(21)3/h9-10,12,22-24,28-30H,3,7-8,11,13-19H2,1-2,4-6H3/b10-9+,21-12-/t22-,23+,24-,26+/m0/s1
InChIKeyPGTTTZVBFVXREC-JTUWEEPMSA-N
MW418.66 g/mol
LogP6.09
Rot. Bonds9

About trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 59054911) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID59054911
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Nametrans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\C[C@]2(C)CC[C@H](CCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H46O3/c1-7-27(30,8-2)16-11-13-22-14-17-26(6,25(22,4)5)15-10-9-12-21-18-23(28)19-24(29)20(21)3/h9-10,12,22-24,28-30H,3,7-8,11,13-19H2,1-2,4-6H3/b10-9+,21-12-/t22-,23+,24-,26+/m0/s1
InChIKeyPGTTTZVBFVXREC-JTUWEEPMSA-N
XLogP6.09
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 ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

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
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90752096
trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6438748
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(7-hydroxy-7-methyloctyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11597177
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4,6-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10367721
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24744036
trans-(1R,3S)-5-[2-[(3aS,7aR)-1-(7-ethyl-7-hydroxynon-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90936094
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
(5E)-5-(3-methylbut-2-enylidene)-4-methylidenecyclohexane-1,3-diol
CID 21343832
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 142954516
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-ethyl-6-hydroxyoct-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58753150
(5Z)-5-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90121346

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol (CID 59054911) is trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C\C[C@]2(C)CC[C@H](CCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is PGTTTZVBFVXREC-JTUWEEPMSA-N. The full InChI is InChI=1S/C27H46O3/c1-7-27(30,8-2)16-11-13-22-14-17-26(6,25(22,4)5)15-10-9-12-21-18-23(28)19-24(29)20(21)3/h9-10,12,22-24,28-30H,3,7-8,11,13-19H2,1-2,4-6H3/b10-9+,21-12-/t22-,23+,24-,26+/m0/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(E)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 418.66 g/mol, XLogP of 6.09, 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)-4-[(1S,3S)-3-(4-ethyl-4-hydroxyhexyl)-1,2,2-trimethylcyclopentyl]but-2-enylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59054911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).