(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C38H27BrN2O6 — CID 6662260

About (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662260) has the molecular formula C38H27BrN2O6 and a molecular weight of 687.55 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662260
• Molecular Formula: C38H27BrN2O6
• Molecular Weight: 687.55 g/mol
• Exact Mass: 686.11
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C38H27BrN2O6/c1-2-6-19-7-5-8-23(34(19)43)31-22-15-16-24-32(25(22)17-26-33(31)29(42)18-27(39)35(26)44)38(46)41(37(24)45)21-13-11-20(12-14-21)36-40-28-9-3-4-10-30(28)47-36/h2-5,7-15,18,24-25,31-32,43H,1,6,16-17H2/t24-,25+,31+,32-/m0/s1
• InChIKey: HMIUWJKELYEQOR-NKBCUSNNSA-N
• XLogP: 6.90
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.55
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662260) is (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HMIUWJKELYEQOR-NKBCUSNNSA-N. The full InChI is InChI=1S/C38H27BrN2O6/c1-2-6-19-7-5-8-23(34(19)43)31-22-15-16-24-32(25(22)17-26-33(31)29(42)18-27(39)35(26)44)38(46)41(37(24)45)21-13-11-20(12-14-21)36-40-28-9-3-4-10-30(28)47-36/h2-5,7-15,18,24-25,31-32,43H,1,6,16-17H2/t24-,25+,31+,32-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 687.55 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).