(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one

C39H66O3 — CID 160694280

About (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one

(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one (PubChem CID 160694280) has the molecular formula C39H66O3 and a molecular weight of 582.95 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one
• PubChem CID: 160694280
• Molecular Formula: C39H66O3
• Molecular Weight: 582.95 g/mol
• Exact Mass: 582.50
• IUPAC Name: (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one
• SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
• InChI: InChI=1S/C20H34O.C19H32O2/c1-14(9-10-15(2)19(3,4)5)16-11-12-17-18(21)8-7-13-20(16,17)6;1-13(8-9-14(2)18(3,4)21)15-10-11-16-17(20)7-6-12-19(15,16)5/h9-10,14-17H,7-8,11-13H2,1-6H3;8-9,13-16,21H,6-7,10-12H2,1-5H3/b10-9+;9-8+/t14-,15+,16-,17+,20-;13-,14+,15-,16+,19-/m11/s1
• InChIKey: RPULLEILDLRNBE-FPTZTVKHSA-N
• XLogP: 10.02
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.95
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one?

The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one (CID 160694280) is (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one.

What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one?

The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one is C[C@H](/C=C/[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.

What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one?

The InChIKey is RPULLEILDLRNBE-FPTZTVKHSA-N. The full InChI is InChI=1S/C20H34O.C19H32O2/c1-14(9-10-15(2)19(3,4)5)16-11-12-17-18(21)8-7-13-20(16,17)6;1-13(8-9-14(2)18(3,4)21)15-10-11-16-17(20)7-6-12-19(15,16)5/h9-10,14-17H,7-8,11-13H2,1-6H3;8-9,13-16,21H,6-7,10-12H2,1-5H3/b10-9+;9-8+/t14-,15+,16-,17+,20-;13-,14+,15-,16+,19-/m11/s1.

What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one?

(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one has a molecular weight of 582.95 g/mol, XLogP of 10.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,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-one is sourced from PubChem (CID 160694280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).