[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate

C29H46O3 — CID 88796234

IUPAC[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@H]1OC(C)=O
InChIInChI=1S/C29H46O3/c1-19(2)9-7-10-20(3)26-14-15-27-23(11-8-16-29(26,27)6)12-13-24-17-25(31)18-28(21(24)4)32-22(5)30/h12-13,19-20,25-28,31H,4,7-11,14-18H2,1-3,5-6H3/b23-12?,24-13-/t20-,25-,26-,27-,28-,29-/m1/s1
InChIKeyRAYDQSBJWYEEPB-DUIUPHETSA-N
MW442.68 g/mol
LogP7.16
Rot. Bonds7

About [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate

[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate (PubChem CID 88796234) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
PubChem CID88796234
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@H]1OC(C)=O
InChIInChI=1S/C29H46O3/c1-19(2)9-7-10-20(3)26-14-15-27-23(11-8-16-29(26,27)6)12-13-24-17-25(31)18-28(21(24)4)32-22(5)30/h12-13,19-20,25-28,31H,4,7-11,14-18H2,1-3,5-6H3/b23-12?,24-13-/t20-,25-,26-,27-,28-,29-/m1/s1
InChIKeyRAYDQSBJWYEEPB-DUIUPHETSA-N
XLogP7.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

[(1R,5S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 56639409
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-(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
(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
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
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R,5R)-5-acetyloxy-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
CID 88786523
[(1R,3Z,5S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-5-hydroxy-2-methylidenecyclohexyl] acetate
CID 88818549
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88785323
[(1S,3E)-3-[(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-methylidenecyclohexyl] acetate
CID 10455176
[(1R,3Z,5R)-3-[2-[(1R,7aR)-1-[(2R)-5-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88818657

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?
The IUPAC name of [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate (CID 88796234) is [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?
The canonical SMILES for [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?
The InChIKey is RAYDQSBJWYEEPB-DUIUPHETSA-N. The full InChI is InChI=1S/C29H46O3/c1-19(2)9-7-10-20(3)26-14-15-27-23(11-8-16-29(26,27)6)12-13-24-17-25(31)18-28(21(24)4)32-22(5)30/h12-13,19-20,25-28,31H,4,7-11,14-18H2,1-3,5-6H3/b23-12?,24-13-/t20-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate?
[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate has a molecular weight of 442.68 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate is sourced from PubChem (CID 88796234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).