(3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H33NO6 — CID 6666707

About (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666707) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666707
• Molecular Formula: C33H33NO6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.23
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)ccc1O
• InChI: InChI=1S/C33H33NO6/c1-17-18(2)30(37)33(3)24(29(17)36)15-23-21(28(33)20-10-13-25(35)26(14-20)40-4)11-12-22-27(23)32(39)34(31(22)38)16-19-8-6-5-7-9-19/h5-11,13-14,22-24,27-28,35H,12,15-16H2,1-4H3/t22-,23+,24-,27-,28-,33+/m0/s1
• InChIKey: JXQMSCIKQDWOPZ-WWXDQOSQSA-N
• XLogP: 4.75
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666707) is (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)ccc1O.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is JXQMSCIKQDWOPZ-WWXDQOSQSA-N. The full InChI is InChI=1S/C33H33NO6/c1-17-18(2)30(37)33(3)24(29(17)36)15-23-21(28(33)20-10-13-25(35)26(14-20)40-4)11-12-22-27(23)32(39)34(31(22)38)16-19-8-6-5-7-9-19/h5-11,13-14,22-24,27-28,35H,12,15-16H2,1-4H3/t22-,23+,24-,27-,28-,33+/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 539.63 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).