(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one

C32H48O4 — CID 11994398

About (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one

(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one (PubChem CID 11994398) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one.

Molecular Properties

• Compound Name: (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
• PubChem CID: 11994398
• Molecular Formula: C32H48O4
• Molecular Weight: 496.73 g/mol
• Exact Mass: 496.36
• IUPAC Name: (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
• InChI: InChI=1S/C32H48O4/c1-18(2)15-25-21(5)31(35)36-29(25)16-19(3)26-12-13-27-23(9-8-14-32(26,27)7)10-11-24-17-28(33)22(6)30(34)20(24)4/h10-11,18-19,22,25-30,33-34H,4-5,8-9,12-17H2,1-3,6-7H3/b23-10+,24-11-/t19-,22+,25-,26-,27+,28-,29+,30-,32-/m1/s1
• InChIKey: PWDFUTZVBZEMCB-QVQRBMDDSA-N
• XLogP: 6.54
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

The IUPAC name of (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one (CID 11994398) is (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one.

What is the SMILES notation for (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

The canonical SMILES for (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O.

What is the InChIKey of (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

The InChIKey is PWDFUTZVBZEMCB-QVQRBMDDSA-N. The full InChI is InChI=1S/C32H48O4/c1-18(2)15-25-21(5)31(35)36-29(25)16-19(3)26-12-13-27-23(9-8-14-32(26,27)7)10-11-24-17-28(33)22(6)30(34)20(24)4/h10-11,18-19,22,25-30,33-34H,4-5,8-9,12-17H2,1-3,6-7H3/b23-10+,24-11-/t19-,22+,25-,26-,27+,28-,29+,30-,32-/m1/s1.

What are the key properties of (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one?

(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one has a molecular weight of 496.73 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one is sourced from PubChem (CID 11994398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).