trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C31H52O2 — CID 59925759

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCCC3C2CCC3C(C)C(C)C(C)C(C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H52O2/c1-19(22(4)31(8,9)30(5,6)7)20(2)26-15-16-27-23(11-10-12-28(26)27)13-14-24-17-25(32)18-29(33)21(24)3/h13-14,19-20,22,25-29,32-33H,3,10-12,15-18H2,1-2,4-9H3/b23-13+,24-14-/t19?,20?,22?,25-,26?,27?,28?,29+/m1/s1
InChIKeyAIWPZVQCNREDCG-YJBLAOPASA-N
MW456.76 g/mol
LogP7.72
Rot. Bonds5

About trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 59925759) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID59925759
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCCC3C2CCC3C(C)C(C)C(C)C(C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H52O2/c1-19(22(4)31(8,9)30(5,6)7)20(2)26-15-16-27-23(11-10-12-28(26)27)13-14-24-17-25(32)18-29(33)21(24)3/h13-14,19-20,22,25-29,32-33H,3,10-12,15-18H2,1-2,4-9H3/b23-13+,24-14-/t19?,20?,22?,25-,26?,27?,28?,29+/m1/s1
InChIKeyAIWPZVQCNREDCG-YJBLAOPASA-N
XLogP7.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10409744
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-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 87308894
trans-(1R,3R)-5-[2-[(3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123575093
trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 158349685
(1R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88995011
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842
cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308341
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6398761
trans-(1R,3S,5E)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 12019456
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 59925759) is trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCCC3C2CCC3C(C)C(C)C(C)C(C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is AIWPZVQCNREDCG-YJBLAOPASA-N. The full InChI is InChI=1S/C31H52O2/c1-19(22(4)31(8,9)30(5,6)7)20(2)26-15-16-27-23(11-10-12-28(26)27)13-14-24-17-25(32)18-29(33)21(24)3/h13-14,19-20,22,25-29,32-33H,3,10-12,15-18H2,1-2,4-9H3/b23-13+,24-14-/t19?,20?,22?,25-,26?,27?,28?,29+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 456.76 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59925759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).