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

C31H25NO8 — CID 4607236

IUPAC2-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
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C2c2cccc(C)c2O)C1=O
InChIInChI=1S/C31H25NO8/c1-13-4-3-5-18(27(13)35)24-16-8-9-19-25(20(16)12-21-26(24)23(34)10-14(2)28(21)36)30(38)32(29(19)37)15-6-7-17(31(39)40)22(33)11-15/h3-8,10-11,19-20,24-25,33,35H,9,12H2,1-2H3,(H,39,40)
InChIKeyDSRCFGHTIPMKCE-UHFFFAOYSA-N
MW539.54 g/mol
LogP3.74
Rot. Bonds3

About 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

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 (PubChem CID 4607236) has the molecular formula C31H25NO8 and a molecular weight of 539.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4607236
Molecular FormulaC31H25NO8
Molecular Weight539.54 g/mol
Exact Mass539.16
IUPAC Name2-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
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C2c2cccc(C)c2O)C1=O
InChIInChI=1S/C31H25NO8/c1-13-4-3-5-18(27(13)35)24-16-8-9-19-25(20(16)12-21-26(24)23(34)10-14(2)28(21)36)30(38)32(29(19)37)15-6-7-17(31(39)40)22(33)11-15/h3-8,10-11,19-20,24-25,33,35H,9,12H2,1-2H3,(H,39,40)
InChIKeyDSRCFGHTIPMKCE-UHFFFAOYSA-N
XLogP3.74
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

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Related Compounds

4-[(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6664065
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
4-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6665015
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
4-[(3aS,6S,11aS,11bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6664483
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
4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5103285
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663701
2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3561645
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
4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6663267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C2c2cccc(C)c2O)C1=O.
What is the InChIKey of 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?
The InChIKey is DSRCFGHTIPMKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO8/c1-13-4-3-5-18(27(13)35)24-16-8-9-19-25(20(16)12-21-26(24)23(34)10-14(2)28(21)36)30(38)32(29(19)37)15-6-7-17(31(39)40)22(33)11-15/h3-8,10-11,19-20,24-25,33,35H,9,12H2,1-2H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 539.54 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4607236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).