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

C37H31NO7 — CID 6660655

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

methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 6660655) has the molecular formula C37H31NO7 and a molecular weight of 601.66 g/mol. Its IUPAC name is methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
• PubChem CID: 6660655
• Molecular Formula: C37H31NO7
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.21
• IUPAC Name: methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2cccc(C)c2O)C1=O
• InChI: InChI=1S/C37H31NO7/c1-20-10-9-15-25(32(20)40)31-23-16-17-24-30(35(43)38(34(24)42)36(44)45-2)27(23)18-28-33(41)26(21-11-5-3-6-12-21)19-29(39)37(28,31)22-13-7-4-8-14-22/h3-16,19,24,27-28,30-31,40H,17-18H2,1-2H3/t24-,27+,28-,30-,31+,37-/m0/s1
• InChIKey: QIZLMOHBRKLRDN-BGYVYFFDSA-N
• XLogP: 5.29
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?

The IUPAC name of methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate (CID 6660655) is methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?

The canonical SMILES for methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2cccc(C)c2O)C1=O.

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

The InChIKey is QIZLMOHBRKLRDN-BGYVYFFDSA-N. The full InChI is InChI=1S/C37H31NO7/c1-20-10-9-15-25(32(20)40)31-23-16-17-24-30(35(43)38(34(24)42)36(44)45-2)27(23)18-28-33(41)26(21-11-5-3-6-12-21)19-29(39)37(28,31)22-13-7-4-8-14-22/h3-16,19,24,27-28,30-31,40H,17-18H2,1-2H3/t24-,27+,28-,30-,31+,37-/m0/s1.

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

methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 6660655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).