3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C30H22BrNO7 — CID 6662202

IUPAC3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
SMILESCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
InChIInChI=1S/C30H22BrNO7/c1-13-4-2-7-17(26(13)34)23-16-8-9-18-24(19(16)11-20-25(23)22(33)12-21(31)27(20)35)29(37)32(28(18)36)15-6-3-5-14(10-15)30(38)39/h2-8,10,12,18-19,23-24,34H,9,11H2,1H3,(H,38,39)/t18-,19+,23+,24-/m0/s1
InChIKeyWAUJOZQRMJCWNE-LUZMIZLMSA-N
MW588.41 g/mol
LogP4.37
Rot. Bonds3

About 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 6662202) has the molecular formula C30H22BrNO7 and a molecular weight of 588.41 g/mol. Its IUPAC name is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
PubChem CID6662202
Molecular FormulaC30H22BrNO7
Molecular Weight588.41 g/mol
Exact Mass587.06
IUPAC Name3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
SMILESCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O
InChIInChI=1S/C30H22BrNO7/c1-13-4-2-7-17(26(13)34)23-16-8-9-18-24(19(16)11-20-25(23)22(33)12-21(31)27(20)35)29(37)32(28(18)36)15-6-3-5-14(10-15)30(38)39/h2-8,10,12,18-19,23-24,34H,9,11H2,1H3,(H,38,39)/t18-,19+,23+,24-/m0/s1
InChIKeyWAUJOZQRMJCWNE-LUZMIZLMSA-N
XLogP4.37
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5173150
3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665242
3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6662582
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662174
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662193
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662190
2-hydroxy-4-[6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4607236
3-[(3aS,6R,11aS,11bR)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6662240
3-[(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665660
3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6663190
3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5218855
3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4140148

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
The IUPAC name of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 6662202) is 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is Cc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)c1O.
What is the InChIKey of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
The InChIKey is WAUJOZQRMJCWNE-LUZMIZLMSA-N. The full InChI is InChI=1S/C30H22BrNO7/c1-13-4-2-7-17(26(13)34)23-16-8-9-18-24(19(16)11-20-25(23)22(33)12-21(31)27(20)35)29(37)32(28(18)36)15-6-3-5-14(10-15)30(38)39/h2-8,10,12,18-19,23-24,34H,9,11H2,1H3,(H,38,39)/t18-,19+,23+,24-/m0/s1.
What are the key properties of 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?
3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 588.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 6662202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).