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

C30H22ClNO8 — CID 6664065

IUPAC4-[(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
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)cc2Cl)C1=O
InChIInChI=1S/C30H22ClNO8/c1-12-8-23(35)26-20(27(12)36)11-19-15(24(26)16-5-3-14(33)10-21(16)31)6-7-18-25(19)29(38)32(28(18)37)13-2-4-17(30(39)40)22(34)9-13/h2-6,8-10,18-19,24-25,33-34H,7,11H2,1H3,(H,39,40)/t18-,19+,24+,25-/m0/s1
InChIKeyICXOBSZMVVHMSM-MKTUGGFXSA-N
MW559.96 g/mol
LogP4.08
Rot. Bonds3

About 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

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 (PubChem CID 6664065) has the molecular formula C30H22ClNO8 and a molecular weight of 559.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID6664065
Molecular FormulaC30H22ClNO8
Molecular Weight559.96 g/mol
Exact Mass559.10
IUPAC Name4-[(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
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)cc2Cl)C1=O
InChIInChI=1S/C30H22ClNO8/c1-12-8-23(35)26-20(27(12)36)11-19-15(24(26)16-5-3-14(33)10-21(16)31)6-7-18-25(19)29(38)32(28(18)37)13-2-4-17(30(39)40)22(34)9-13/h2-6,8-10,18-19,24-25,33-34H,7,11H2,1H3,(H,39,40)/t18-,19+,24+,25-/m0/s1
InChIKeyICXOBSZMVVHMSM-MKTUGGFXSA-N
XLogP4.08
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.96
LogP ≤ 54.08
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 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 with MolForge

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Related Compounds

6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3647172
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
(3aS,6S,11aS,11bR)-2-(4-acetylphenyl)-6-(2-chloro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664048
6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3631397
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
9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4193213
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
(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665555
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
(3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663887
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663584
2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5092456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]43)[C@@H]2c2ccc(O)cc2Cl)C1=O.
What is the InChIKey of 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?
The InChIKey is ICXOBSZMVVHMSM-MKTUGGFXSA-N. The full InChI is InChI=1S/C30H22ClNO8/c1-12-8-23(35)26-20(27(12)36)11-19-15(24(26)16-5-3-14(33)10-21(16)31)6-7-18-25(19)29(38)32(28(18)37)13-2-4-17(30(39)40)22(34)9-13/h2-6,8-10,18-19,24-25,33-34H,7,11H2,1H3,(H,39,40)/t18-,19+,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.96 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6664065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).