(3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

C29H46O2 — CID 145280152

About (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

(3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 145280152) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

• Compound Name: (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
• PubChem CID: 145280152
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)C1CCC2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]12O
• InChI: InChI=1S/C29H46O2/c1-20(2)10-8-11-21(3)12-9-13-22(4)23-14-15-25-28(7)18-17-26(30)27(5,6)24(28)16-19-29(23,25)31/h10,12,23-25,31H,4,8-9,11,13-19H2,1-3,5-7H3/b21-12+/t23?,24?,25?,28-,29+/m0/s1
• InChIKey: NFZXONZMFFADPT-ZQEKOWNGSA-N
• XLogP: 7.58
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The IUPAC name of (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 145280152) is (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

What is the SMILES notation for (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The canonical SMILES for (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is C=C(CC/C=C(\C)CCC=C(C)C)C1CCC2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]12O.

What is the InChIKey of (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The InChIKey is NFZXONZMFFADPT-ZQEKOWNGSA-N. The full InChI is InChI=1S/C29H46O2/c1-20(2)10-8-11-21(3)12-9-13-22(4)23-14-15-25-28(7)18-17-26(30)27(5,6)24(28)16-19-29(23,25)31/h10,12,23-25,31H,4,8-9,11,13-19H2,1-3,5-7H3/b21-12+/t23?,24?,25?,28-,29+/m0/s1.

What are the key properties of (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

(3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 426.69 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 145280152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).