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

C31H25NO7 — CID 6665242

IUPAC3-[(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
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cccc(C)c1O)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C31H25NO7/c1-14-5-3-8-19(27(14)34)24-18-9-10-20-25(21(18)13-22-23(33)11-15(2)28(35)26(22)24)30(37)32(29(20)36)17-7-4-6-16(12-17)31(38)39/h3-9,11-12,20-21,24-25,34H,10,13H2,1-2H3,(H,38,39)/t20-,21+,24+,25-/m0/s1
InChIKeyRLPKMQXOSLZCDW-JMLJLYKJSA-N
MW523.54 g/mol
LogP4.03
Rot. Bonds3

About 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

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 (PubChem CID 6665242) has the molecular formula C31H25NO7 and a molecular weight of 523.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID6665242
Molecular FormulaC31H25NO7
Molecular Weight523.54 g/mol
Exact Mass523.16
IUPAC Name3-[(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
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cccc(C)c1O)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C31H25NO7/c1-14-5-3-8-19(27(14)34)24-18-9-10-20-25(21(18)13-22-23(33)11-15(2)28(35)26(22)24)30(37)32(29(20)36)17-7-4-6-16(12-17)31(38)39/h3-9,11-12,20-21,24-25,34H,10,13H2,1-2H3,(H,38,39)/t20-,21+,24+,25-/m0/s1
InChIKeyRLPKMQXOSLZCDW-JMLJLYKJSA-N
XLogP4.03
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.03
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)-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
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-[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
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-(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
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-[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-[(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-6-(2-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4290253
6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5054474
2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4570218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cccc(C)c1O)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-(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?
The InChIKey is RLPKMQXOSLZCDW-JMLJLYKJSA-N. The full InChI is InChI=1S/C31H25NO7/c1-14-5-3-8-19(27(14)34)24-18-9-10-20-25(21(18)13-22-23(33)11-15(2)28(35)26(22)24)30(37)32(29(20)36)17-7-4-6-16(12-17)31(38)39/h3-9,11-12,20-21,24-25,34H,10,13H2,1-2H3,(H,38,39)/t20-,21+,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.54 g/mol, XLogP of 4.03, 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-(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 is sourced from PubChem (CID 6665242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).