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

C32H27NO7 — CID 6665660

IUPAC3-[(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
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(C)c(O)c(C)c1)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C32H27NO7/c1-14-9-18(10-15(2)28(14)35)25-20-7-8-21-26(22(20)13-23-24(34)11-16(3)29(36)27(23)25)31(38)33(30(21)37)19-6-4-5-17(12-19)32(39)40/h4-7,9-12,21-22,25-26,35H,8,13H2,1-3H3,(H,39,40)/t21-,22+,25-,26-/m0/s1
InChIKeyLLUFLVLGKUCZMP-DDOAZUFRSA-N
MW537.57 g/mol
LogP4.34
Rot. Bonds3

About 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

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 (PubChem CID 6665660) has the molecular formula C32H27NO7 and a molecular weight of 537.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID6665660
Molecular FormulaC32H27NO7
Molecular Weight537.57 g/mol
Exact Mass537.18
IUPAC Name3-[(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
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(C)c(O)c(C)c1)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C32H27NO7/c1-14-9-18(10-15(2)28(14)35)25-20-7-8-21-26(22(20)13-23-24(34)11-16(3)29(36)27(23)25)31(38)33(30(21)37)19-6-4-5-17(12-19)32(39)40/h4-7,9-12,21-22,25-26,35H,8,13H2,1-3H3,(H,39,40)/t21-,22+,25-,26-/m0/s1
InChIKeyLLUFLVLGKUCZMP-DDOAZUFRSA-N
XLogP4.34
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-[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-(4-hydroxynaphthalen-1-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 3406472
3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4155281
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
3-[6-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 3332133
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
3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665280
2-hydroxy-4-[6-(4-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 4046870
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
2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3306083
4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6662621

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(C)c(O)c(C)c1)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is LLUFLVLGKUCZMP-DDOAZUFRSA-N. The full InChI is InChI=1S/C32H27NO7/c1-14-9-18(10-15(2)28(14)35)25-20-7-8-21-26(22(20)13-23-24(34)11-16(3)29(36)27(23)25)31(38)33(30(21)37)19-6-4-5-17(12-19)32(39)40/h4-7,9-12,21-22,25-26,35H,8,13H2,1-3H3,(H,39,40)/t21-,22+,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.57 g/mol, XLogP of 4.34, 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)-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 is sourced from PubChem (CID 6665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).