(3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H29NO7 — CID 6665147

About (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665147) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665147
• Molecular Formula: C32H29NO7
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.19
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1
• InChI: InChI=1S/C32H29NO7/c1-16-13-26(36)24-15-22-20(27(29(24)30(16)37)23-14-19(40-2)7-10-25(23)35)8-9-21-28(22)32(39)33(31(21)38)12-11-17-3-5-18(34)6-4-17/h3-8,10,13-14,21-22,27-28,34-35H,9,11-12,15H2,1-2H3/t21-,22+,27+,28-/m0/s1
• InChIKey: VHKHBWUFXIRLAR-IZHPJMONSA-N
• XLogP: 3.78
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665147) is (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1.

What is the InChIKey of (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VHKHBWUFXIRLAR-IZHPJMONSA-N. The full InChI is InChI=1S/C32H29NO7/c1-16-13-26(36)24-15-22-20(27(29(24)30(16)37)23-14-19(40-2)7-10-25(23)35)8-9-21-28(22)32(39)33(31(21)38)12-11-17-3-5-18(34)6-4-17/h3-8,10,13-14,21-22,27-28,34-35H,9,11-12,15H2,1-2H3/t21-,22+,27+,28-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 539.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).