trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H42O3 — CID 57237678

IUPACtrans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@H](O)C[C@@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C27H42O3/c1-17(2)13-22(28)14-18(3)24-10-11-25-20(7-6-12-27(24,25)5)8-9-21-15-23(29)16-26(30)19(21)4/h8-9,18,22-26,28-30H,1,4,6-7,10-16H2,2-3,5H3/t18-,22-,23+,24-,25+,26-,27-/m1/s1
InChIKeyACJNSKMSASXJHM-SXDTUHEJSA-N
MW414.63 g/mol
LogP5.48
Rot. Bonds6

About trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 57237678) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID57237678
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Nametrans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@H](O)C[C@@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C27H42O3/c1-17(2)13-22(28)14-18(3)24-10-11-25-20(7-6-12-27(24,25)5)8-9-21-15-23(29)16-26(30)19(21)4/h8-9,18,22-26,28-30H,1,4,6-7,10-16H2,2-3,5H3/t18-,22-,23+,24-,25+,26-,27-/m1/s1
InChIKeyACJNSKMSASXJHM-SXDTUHEJSA-N
XLogP5.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

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
(2R,4S,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptanoic acid
CID 57298706
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-4,7,7,7-tetrafluoro-5,6-dihydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88517900
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
(5Z)-5-[(2E)-2-[1-(5-cyclopropyl-5-hydroxypentan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 131673861
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57237678) is trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@H](O)C[C@@H](O)C3=C)CCC[C@]12C.
What is the InChIKey of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ACJNSKMSASXJHM-SXDTUHEJSA-N. The full InChI is InChI=1S/C27H42O3/c1-17(2)13-22(28)14-18(3)24-10-11-25-20(7-6-12-27(24,25)5)8-9-21-15-23(29)16-26(30)19(21)4/h8-9,18,22-26,28-30H,1,4,6-7,10-16H2,2-3,5H3/t18-,22-,23+,24-,25+,26-,27-/m1/s1.
What are the key properties of trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 414.63 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,4S)-4-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 57237678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).