cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol

C30H50O3 — CID 91156864

IUPACcis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol
SMILESC=C1C[C@@H](CCCO)[C@H](O)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChIInChI=1S/C30H50O3/c1-21(9-6-16-29(3,4)33)26-14-15-27-23(10-7-17-30(26,27)5)12-13-24-20-28(32)25(11-8-18-31)19-22(24)2/h12-13,21,25-28,31-33H,2,6-11,14-20H2,1,3-5H3/t21-,25-,26-,27?,28-,30-/m1/s1
InChIKeyCUBJVSPKMKWGMZ-DCPKRXHRSA-N
MW458.73 g/mol
LogP6.73
Rot. Bonds9

About cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol

cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol (PubChem CID 91156864) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol
PubChem CID91156864
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Namecis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol
SMILESC=C1C[C@@H](CCCO)[C@H](O)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChIInChI=1S/C30H50O3/c1-21(9-6-16-29(3,4)33)26-14-15-27-23(10-7-17-30(26,27)5)12-13-24-20-28(32)25(11-8-18-31)19-22(24)2/h12-13,21,25-28,31-33H,2,6-11,14-20H2,1,3-5H3/t21-,25-,26-,27?,28-,30-/m1/s1
InChIKeyCUBJVSPKMKWGMZ-DCPKRXHRSA-N
XLogP6.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674
(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol
CID 87981706
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 10344326
5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 162884538
(1S,3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6474052
(1R,2S,3S,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 87490920
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 147596026
(5E)-5-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol
CID 126565615
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 163880615
(1R,2S,3S,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067054
(1S,2S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 12020390
(1R,2S,3R,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067050

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol?
The IUPAC name of cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol (CID 91156864) is cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol is C=C1C[C@@H](CCCO)[C@H](O)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O.
What is the InChIKey of cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol?
The InChIKey is CUBJVSPKMKWGMZ-DCPKRXHRSA-N. The full InChI is InChI=1S/C30H50O3/c1-21(9-6-16-29(3,4)33)26-14-15-27-23(10-7-17-30(26,27)5)12-13-24-20-28(32)25(11-8-18-31)19-22(24)2/h12-13,21,25-28,31-33H,2,6-11,14-20H2,1,3-5H3/t21-,25-,26-,27?,28-,30-/m1/s1.
What are the key properties of cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol?
cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol has a molecular weight of 458.73 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 91156864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).