(3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C25H37NO2 — CID 68983889

About (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 68983889) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 68983889
• Molecular Formula: C25H37NO2
• Molecular Weight: 383.58 g/mol
• Exact Mass: 383.28
• IUPAC Name: (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)C(=C3CCCCC3)C[C@@H]12
• InChI: InChI=1S/C25H37NO2/c1-24-14-12-22(27)26(3)21(24)10-9-17-19(24)11-13-25(2)20(17)15-18(23(25)28)16-7-5-4-6-8-16/h12,14,17,19-21,23,28H,4-11,13,15H2,1-3H3/t17-,19-,20+,21?,23?,24-,25+/m1/s1
• InChIKey: SLLPXFMIGUYPNG-JSSYLYDVSA-N
• XLogP: 4.86
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.58
LogP ≤ 5	4.86
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 (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 68983889) is (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)C(=C3CCCCC3)C[C@@H]12.

What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is SLLPXFMIGUYPNG-JSSYLYDVSA-N. The full InChI is InChI=1S/C25H37NO2/c1-24-14-12-22(27)26(3)21(24)10-9-17-19(24)11-13-25(2)20(17)15-18(23(25)28)16-7-5-4-6-8-16/h12,14,17,19-21,23,28H,4-11,13,15H2,1-3H3/t17-,19-,20+,21?,23?,24-,25+/m1/s1.

What are the key properties of (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

(3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 383.58 g/mol, XLogP of 4.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 68983889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).