4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C35H27ClN2O12 — CID 3654332

IUPAC4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)C32)cc(Cl)c1O
InChIInChI=1S/C35H27ClN2O12/c1-50-25-9-13(8-22(36)29(25)41)26-16-6-7-19-27(32(44)37(30(19)42)14-2-4-17(34(46)47)23(39)10-14)20(16)12-21-28(26)33(45)38(31(21)43)15-3-5-18(35(48)49)24(40)11-15/h2-6,8-11,19-21,26-28,39-41H,7,12H2,1H3,(H,46,47)(H,48,49)
InChIKeyIYLNMRXKPBZQOW-UHFFFAOYSA-N
MW703.06 g/mol
LogP3.91
Rot. Bonds6

About 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 3654332) has the molecular formula C35H27ClN2O12 and a molecular weight of 703.06 g/mol. Its IUPAC name is 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
PubChem CID3654332
Molecular FormulaC35H27ClN2O12
Molecular Weight703.06 g/mol
Exact Mass702.13
IUPAC Name4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)C32)cc(Cl)c1O
InChIInChI=1S/C35H27ClN2O12/c1-50-25-9-13(8-22(36)29(25)41)26-16-6-7-19-27(32(44)37(30(19)42)14-2-4-17(34(46)47)23(39)10-14)20(16)12-21-28(26)33(45)38(31(21)43)15-3-5-18(35(48)49)24(40)11-15/h2-6,8-11,19-21,26-28,39-41H,7,12H2,1H3,(H,46,47)(H,48,49)
InChIKeyIYLNMRXKPBZQOW-UHFFFAOYSA-N
XLogP3.91
TPSA219.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.06
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxy-3-hydroxyphenyl)-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6637859
4-[6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 4551074
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5183140
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638703
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638824
2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5189332
4-[8-(3-chlorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 3455040
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxyphenyl)-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6638314
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6658821
4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5085722
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6655173
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638868

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 3654332) is 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)C32)cc(Cl)c1O.
What is the InChIKey of 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
The InChIKey is IYLNMRXKPBZQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN2O12/c1-50-25-9-13(8-22(36)29(25)41)26-16-6-7-19-27(32(44)37(30(19)42)14-2-4-17(34(46)47)23(39)10-14)20(16)12-21-28(26)33(45)38(31(21)43)15-3-5-18(35(48)49)24(40)11-15/h2-6,8-11,19-21,26-28,39-41H,7,12H2,1H3,(H,46,47)(H,48,49).
What are the key properties of 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 703.06 g/mol, XLogP of 3.91, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 3654332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).