[(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate

C32H48O4 — CID 90943607

About [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate

[(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (PubChem CID 90943607) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
• PubChem CID: 90943607
• Molecular Formula: C32H48O4
• Molecular Weight: 496.73 g/mol
• Exact Mass: 496.36
• IUPAC Name: [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]23)C[C@H](OC(C)=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H48O4/c1-20(2)21(3)11-12-22(4)29-15-16-30-26(10-9-17-32(29,30)8)13-14-27-18-28(35-24(6)33)19-31(23(27)5)36-25(7)34/h11-14,20-22,28-31H,5,9-10,15-19H2,1-4,6-8H3/t21-,22+,28-,29+,30-,31-,32+/m0/s1
• InChIKey: PYGVROPBGFUTCK-MEBSVZHISA-N
• XLogP: 7.75
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.73
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
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 [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

The IUPAC name of [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate (CID 90943607) is [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate.

What is the SMILES notation for [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

The canonical SMILES for [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]23)C[C@H](OC(C)=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

The InChIKey is PYGVROPBGFUTCK-MEBSVZHISA-N. The full InChI is InChI=1S/C32H48O4/c1-20(2)21(3)11-12-22(4)29-15-16-30-26(10-9-17-32(29,30)8)13-14-27-18-28(35-24(6)33)19-31(23(27)5)36-25(7)34/h11-14,20-22,28-31H,5,9-10,15-19H2,1-4,6-8H3/t21-,22+,28-,29+,30-,31-,32+/m0/s1.

What are the key properties of [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate?

[(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate has a molecular weight of 496.73 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 90943607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).