(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H29NO6 — CID 6666253

About (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666253) has the molecular formula C40H29NO6 and a molecular weight of 619.67 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666253
• Molecular Formula: C40H29NO6
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.20
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc3ccccc3c1O)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C40H29NO6/c1-21-19-32(42)31-20-30-27(33(35(31)36(21)43)28-16-13-22-7-5-6-10-26(22)38(28)45)17-18-29-34(30)40(47)41(39(29)46)25-14-11-24(12-15-25)37(44)23-8-3-2-4-9-23/h2-17,19,29-30,33-34,45H,18,20H2,1H3/t29-,30+,33+,34-/m0/s1
• InChIKey: RAHQKRRXVGXRQW-KPIDMQLSSA-N
• XLogP: 6.41
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	6.41
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,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666253) is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc3ccccc3c1O)C1=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is RAHQKRRXVGXRQW-KPIDMQLSSA-N. The full InChI is InChI=1S/C40H29NO6/c1-21-19-32(42)31-20-30-27(33(35(31)36(21)43)28-16-13-22-7-5-6-10-26(22)38(28)45)17-18-29-34(30)40(47)41(39(29)46)25-14-11-24(12-15-25)37(44)23-8-3-2-4-9-23/h2-17,19,29-30,33-34,45H,18,20H2,1H3/t29-,30+,33+,34-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 619.67 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).