[(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate

C32H48O5 — CID 91369298

About [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate

[(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (PubChem CID 91369298) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• PubChem CID: 91369298
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CCC3C2(CCCC(C)(C)O)CC2)CC(OC(C)=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H48O5/c1-21-25(19-26(36-22(2)33)20-28(21)37-23(3)34)11-10-24-9-7-15-31(6)27(24)12-13-29(31)32(17-18-32)16-8-14-30(4,5)35/h10-11,26-29,35H,1,7-9,12-20H2,2-6H3/t26?,27?,28-,29?,31-/m0/s1
• InChIKey: VAWIWEFEKVYCSU-DDKZVYCMSA-N
• XLogP: 6.99
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The IUPAC name of [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (CID 91369298) is [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

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

The canonical SMILES for [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is C=C1C(=CC=C2CCC[C@@]3(C)C2CCC3C2(CCCC(C)(C)O)CC2)CC(OC(C)=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The InChIKey is VAWIWEFEKVYCSU-DDKZVYCMSA-N. The full InChI is InChI=1S/C32H48O5/c1-21-25(19-26(36-22(2)33)20-28(21)37-23(3)34)11-10-24-9-7-15-31(6)27(24)12-13-29(31)32(17-18-32)16-8-14-30(4,5)35/h10-11,26-29,35H,1,7-9,12-20H2,2-6H3/t26?,27?,28-,29?,31-/m0/s1.

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

[(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate has a molecular weight of 512.73 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 91369298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).