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

C50H36N2O7 — CID 6661766

About (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661766) has the molecular formula C50H36N2O7 and a molecular weight of 776.85 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661766
• Molecular Formula: C50H36N2O7
• Molecular Weight: 776.85 g/mol
• Exact Mass: 776.25
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](C3=COc4ccc(O)cc4C3)C3=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
• InChI: InChI=1S/C50H36N2O7/c53-34-19-22-41-30(24-34)23-31(27-58-41)45-35-20-21-36-44(49(57)52(48(36)56)33-17-15-29(16-18-33)47-51-40-13-7-8-14-42(40)59-47)38(35)25-39-46(55)37(28-9-3-1-4-10-28)26-43(54)50(39,45)32-11-5-2-6-12-32/h1-20,22,24,26-27,36,38-39,44-45,53H,21,23,25H2/t36-,38+,39-,44-,45-,50-/m0/s1
• InChIKey: YHMUABRXPGVQCK-PXAKMPLVSA-N
• XLogP: 8.58
• TPSA: 127.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.85
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661766) is (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](C3=COc4ccc(O)cc4C3)C3=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.

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

The InChIKey is YHMUABRXPGVQCK-PXAKMPLVSA-N. The full InChI is InChI=1S/C50H36N2O7/c53-34-19-22-41-30(24-34)23-31(27-58-41)45-35-20-21-36-44(49(57)52(48(36)56)33-17-15-29(16-18-33)47-51-40-13-7-8-14-42(40)59-47)38(35)25-39-46(55)37(28-9-3-1-4-10-28)26-43(54)50(39,45)32-11-5-2-6-12-32/h1-20,22,24,26-27,36,38-39,44-45,53H,21,23,25H2/t36-,38+,39-,44-,45-,50-/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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 776.85 g/mol, XLogP of 8.58, 5 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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-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 6661766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).