(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H29NO5 — CID 6663765

About (3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663765) has the molecular formula C33H29NO5 and a molecular weight of 519.60 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663765
• Molecular Formula: C33H29NO5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: (3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)c1O
• InChI: InChI=1S/C33H29NO5/c1-3-8-20-11-7-12-22(31(20)37)27-21-13-14-23-28(24(21)16-25-29(27)26(35)15-18(2)30(25)36)33(39)34(32(23)38)17-19-9-5-4-6-10-19/h3-7,9-13,15,23-24,27-28,37H,1,8,14,16-17H2,2H3/t23-,24+,27+,28-/m0/s1
• InChIKey: XTIRYEMPCGUYSG-COHKGRJRSA-N
• XLogP: 4.75
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663765) is (3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-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,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)c1O.

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

The InChIKey is XTIRYEMPCGUYSG-COHKGRJRSA-N. The full InChI is InChI=1S/C33H29NO5/c1-3-8-20-11-7-12-22(31(20)37)27-21-13-14-23-28(24(21)16-25-29(27)26(35)15-18(2)30(25)36)33(39)34(32(23)38)17-19-9-5-4-6-10-19/h3-7,9-13,15,23-24,27-28,37H,1,8,14,16-17H2,2H3/t23-,24+,27+,28-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 519.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).