[(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

C31H48O5 — CID 88818549

IUPAC[(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
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@](O)(OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C31H48O5/c1-20(2)10-8-11-21(3)27-15-16-28-25(12-9-17-30(27,28)7)13-14-26-18-31(34,36-24(6)33)19-29(22(26)4)35-23(5)32/h13-14,20-21,27-29,34H,4,8-12,15-19H2,1-3,5-7H3/b25-13?,26-14-/t21-,27-,28?,29-,30-,31+/m1/s1
InChIKeyTYIRRATXCZPUPW-CHCCJUJPSA-N
MW500.72 g/mol
LogP7.05
Rot. Bonds8

About [(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

[(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 (PubChem CID 88818549) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88818549
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name[(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
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@](O)(OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C31H48O5/c1-20(2)10-8-11-21(3)27-15-16-28-25(12-9-17-30(27,28)7)13-14-26-18-31(34,36-24(6)33)19-29(22(26)4)35-23(5)32/h13-14,20-21,27-29,34H,4,8-12,15-19H2,1-3,5-7H3/b25-13?,26-14-/t21-,27-,28?,29-,30-,31+/m1/s1
InChIKeyTYIRRATXCZPUPW-CHCCJUJPSA-N
XLogP7.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol
CID 143507070
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
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
(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)-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
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 24779628

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@](O)(OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is TYIRRATXCZPUPW-CHCCJUJPSA-N. The full InChI is InChI=1S/C31H48O5/c1-20(2)10-8-11-21(3)27-15-16-28-25(12-9-17-30(27,28)7)13-14-26-18-31(34,36-24(6)33)19-29(22(26)4)35-23(5)32/h13-14,20-21,27-29,34H,4,8-12,15-19H2,1-3,5-7H3/b25-13?,26-14-/t21-,27-,28?,29-,30-,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 500.72 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88818549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).