[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate

C31H48O4 — CID 118579726

About [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate

[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate (PubChem CID 118579726) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate.

Molecular Properties

• Compound Name: [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
• PubChem CID: 118579726
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
• SMILES: C=C1[C@@H](OC(C)=O)CC2CC12C(/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)OC
• InChI: InChI=1S/C31H48O4/c1-19(11-12-20(2)29(5,6)33)25-13-14-26-23(10-9-15-30(25,26)7)16-28(34-8)31-18-24(31)17-27(21(31)3)35-22(4)32/h11-12,16,19-20,24-28,33H,3,9-10,13-15,17-18H2,1-2,4-8H3/b12-11+,23-16+/t19-,20+,24?,25?,26+,27+,28?,30-,31?/m1/s1
• InChIKey: COPWPLNWLRSZAY-FNMNYOIZSA-N
• XLogP: 6.64
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate?

The IUPAC name of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate (CID 118579726) is [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate.

What is the SMILES notation for [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate?

The canonical SMILES for [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate is C=C1[C@@H](OC(C)=O)CC2CC12C(/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)OC.

What is the InChIKey of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate?

The InChIKey is COPWPLNWLRSZAY-FNMNYOIZSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(11-12-20(2)29(5,6)33)25-13-14-26-23(10-9-15-30(25,26)7)16-28(34-8)31-18-24(31)17-27(21(31)3)35-22(4)32/h11-12,16,19-20,24-28,33H,3,9-10,13-15,17-18H2,1-2,4-8H3/b12-11+,23-16+/t19-,20+,24?,25?,26+,27+,28?,30-,31?/m1/s1.

What are the key properties of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate?

[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate has a molecular weight of 484.72 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate is sourced from PubChem (CID 118579726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).