(3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

C24H38O2 — CID 22816074

About (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

(3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 22816074) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

• Compound Name: (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
• PubChem CID: 22816074
• Molecular Formula: C24H38O2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.29
• IUPAC Name: (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
• SMILES: C=CCCC1=C2CC[C@]3(C)C(CC(CC)C3OC(C)(C)C)C2CCC1=O
• InChI: InChI=1S/C24H38O2/c1-7-9-10-19-17-13-14-24(6)20(18(17)11-12-21(19)25)15-16(8-2)22(24)26-23(3,4)5/h7,16,18,20,22H,1,8-15H2,2-6H3/t16?,18?,20?,22?,24-/m1/s1
• InChIKey: CZKBDLBGPZRQCW-BJWQEGTOSA-N
• XLogP: 6.26
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
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)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The IUPAC name of (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 22816074) is (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

What is the SMILES notation for (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The canonical SMILES for (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is C=CCCC1=C2CC[C@]3(C)C(CC(CC)C3OC(C)(C)C)C2CCC1=O.

What is the InChIKey of (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The InChIKey is CZKBDLBGPZRQCW-BJWQEGTOSA-N. The full InChI is InChI=1S/C24H38O2/c1-7-9-10-19-17-13-14-24(6)20(18(17)11-12-21(19)25)15-16(8-2)22(24)26-23(3,4)5/h7,16,18,20,22H,1,8-15H2,2-6H3/t16?,18?,20?,22?,24-/m1/s1.

What are the key properties of (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

(3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 358.57 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-6-but-3-enyl-2-ethyl-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 22816074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).