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

C41H32N2O8 — CID 6661125

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

(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661125) has the molecular formula C41H32N2O8 and a molecular weight of 680.71 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-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)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661125
• Molecular Formula: C41H32N2O8
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.22
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C(c3ccccc3)=CC(=O)[C@@]12c1ccccc1
• InChI: InChI=1S/C41H32N2O8/c1-51-34-20-27(44)15-16-29(34)37-28-17-18-30-36(40(48)42(39(30)47)25-13-8-14-26(19-25)43(49)50)32(28)21-33-38(46)31(23-9-4-2-5-10-23)22-35(45)41(33,37)24-11-6-3-7-12-24/h2-17,19-20,22,30,32-33,36-37,44H,18,21H2,1H3/t30-,32+,33-,36-,37+,41-/m0/s1
• InChIKey: XKWXFHIXDVTFOA-SGYZPDJPSA-N
• XLogP: 6.34
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-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)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661125) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-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)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-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)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)C(c3ccccc3)=CC(=O)[C@@]12c1ccccc1.

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

The InChIKey is XKWXFHIXDVTFOA-SGYZPDJPSA-N. The full InChI is InChI=1S/C41H32N2O8/c1-51-34-20-27(44)15-16-29(34)37-28-17-18-30-36(40(48)42(39(30)47)25-13-8-14-26(19-25)43(49)50)32(28)21-33-38(46)31(23-9-4-2-5-10-23)22-35(45)41(33,37)24-11-6-3-7-12-24/h2-17,19-20,22,30,32-33,36-37,44H,18,21H2,1H3/t30-,32+,33-,36-,37+,41-/m0/s1.

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

(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 680.71 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).