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

C35H28N2O12 — CID 6637859

IUPAC4-[(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
SMILESCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C35H28N2O12/c1-49-25-4-2-3-19(29(25)40)26-16-9-10-20-27(32(43)36(30(20)41)14-5-7-17(34(45)46)23(38)11-14)21(16)13-22-28(26)33(44)37(31(22)42)15-6-8-18(35(47)48)24(39)12-15/h2-9,11-12,20-22,26-28,38-40H,10,13H2,1H3,(H,45,46)(H,47,48)/t20-,21+,22+,26+,27-,28+/m0/s1
InChIKeyNIIWAZBPDBPLFS-RNFGATJVSA-N
MW668.61 g/mol
LogP3.25
Rot. Bonds6

About 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

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 (PubChem CID 6637859) has the molecular formula C35H28N2O12 and a molecular weight of 668.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID6637859
Molecular FormulaC35H28N2O12
Molecular Weight668.61 g/mol
Exact Mass668.16
IUPAC Name4-[(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
SMILESCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)[C@@H]23)c1O
InChIInChI=1S/C35H28N2O12/c1-49-25-4-2-3-19(29(25)40)26-16-9-10-20-27(32(43)36(30(20)41)14-5-7-17(34(45)46)23(38)11-14)21(16)13-22-28(26)33(44)37(31(22)42)15-6-8-18(35(47)48)24(39)12-15/h2-9,11-12,20-22,26-28,38-40H,10,13H2,1H3,(H,45,46)(H,47,48)/t20-,21+,22+,26+,27-,28+/m0/s1
InChIKeyNIIWAZBPDBPLFS-RNFGATJVSA-N
XLogP3.25
TPSA219.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.61
LogP ≤ 53.25
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-[(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 with MolForge

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Related Compounds

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
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637834
2-hydroxy-4-[6-(2-hydroxy-3-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]benzoic acid
CID 4076875
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
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637847
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637865
2,8-ditert-butyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4115170
4-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-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 3301896
2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3673148
2,8-bis(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4570849
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638869
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-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 6654299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)[C@@H]23)c1O.
What is the InChIKey of 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?
The InChIKey is NIIWAZBPDBPLFS-RNFGATJVSA-N. The full InChI is InChI=1S/C35H28N2O12/c1-49-25-4-2-3-19(29(25)40)26-16-9-10-20-27(32(43)36(30(20)41)14-5-7-17(34(45)46)23(38)11-14)21(16)13-22-28(26)33(44)37(31(22)42)15-6-8-18(35(47)48)24(39)12-15/h2-9,11-12,20-22,26-28,38-40H,10,13H2,1H3,(H,45,46)(H,47,48)/t20-,21+,22+,26+,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6637859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).