cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H42O3 — CID 102250127

IUPACcis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC4OC4(C)C)CC[C@@H]23)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C27H42O3/c1-17(8-13-25-26(3,4)30-25)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-29H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21+,22-,23+,24+,25?,27-/m1/s1
InChIKeyKKTRVVGATGKEFQ-FLNCWZBWSA-N
MW414.63 g/mol
LogP5.72
Rot. Bonds5

About cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 102250127) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID102250127
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Namecis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC4OC4(C)C)CC[C@@H]23)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C27H42O3/c1-17(8-13-25-26(3,4)30-25)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-29H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21+,22-,23+,24+,25?,27-/m1/s1
InChIKeyKKTRVVGATGKEFQ-FLNCWZBWSA-N
XLogP5.72
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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-(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,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-(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-[(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
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
cis-(1S,3S)-5-[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 171156750
(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
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
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-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 10094239

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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 cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 102250127) is cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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 cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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 cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC4OC4(C)C)CC[C@@H]23)C[C@H](O)C[C@@H]1O.
What is the InChIKey of cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is KKTRVVGATGKEFQ-FLNCWZBWSA-N. The full InChI is InChI=1S/C27H42O3/c1-17(8-13-25-26(3,4)30-25)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-29H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21+,22-,23+,24+,25?,27-/m1/s1.
What are the key properties of cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-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 102250127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).