(3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H29NO6 — CID 6664639

About (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664639) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664639
• Molecular Formula: C32H29NO6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.20
• IUPAC Name: (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C32H29NO6/c1-18-15-26(35)29-25(30(18)36)16-24-22(27(29)20-7-9-21(10-8-20)39-14-13-34)11-12-23-28(24)32(38)33(31(23)37)17-19-5-3-2-4-6-19/h2-11,15,23-24,27-28,34H,12-14,16-17H2,1H3/t23-,24+,27-,28-/m0/s1
• InChIKey: OSQYYBDAAWOIDZ-JZTSUELASA-N
• XLogP: 3.69
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664639) is (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@@H]2c2ccc(OCCO)cc2)C1=O.

What is the InChIKey of (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is OSQYYBDAAWOIDZ-JZTSUELASA-N. The full InChI is InChI=1S/C32H29NO6/c1-18-15-26(35)29-25(30(18)36)16-24-22(27(29)20-7-9-21(10-8-20)39-14-13-34)11-12-23-28(24)32(38)33(31(23)37)17-19-5-3-2-4-6-19/h2-11,15,23-24,27-28,34H,12-14,16-17H2,1H3/t23-,24+,27-,28-/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 523.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).