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

C35H28N2O10 — CID 6638314

IUPAC3-[(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
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C35H28N2O10/c1-47-25-10-4-9-24(38)29(25)27-20-11-12-21-26(32(41)36(30(21)39)18-7-2-5-16(13-18)34(43)44)22(20)15-23-28(27)33(42)37(31(23)40)19-8-3-6-17(14-19)35(45)46/h2-11,13-14,21-23,26-28,38H,12,15H2,1H3,(H,43,44)(H,45,46)/t21-,22+,23+,26-,27-,28+/m0/s1
InChIKeyTVKYOTJDOAVWFJ-NRIYEGMBSA-N
MW636.61 g/mol
LogP3.84
Rot. Bonds6

About 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

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 (PubChem CID 6638314) has the molecular formula C35H28N2O10 and a molecular weight of 636.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID6638314
Molecular FormulaC35H28N2O10
Molecular Weight636.61 g/mol
Exact Mass636.17
IUPAC Name3-[(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
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12
InChIInChI=1S/C35H28N2O10/c1-47-25-10-4-9-24(38)29(25)27-20-11-12-21-26(32(41)36(30(21)39)18-7-2-5-16(13-18)34(43)44)22(20)15-23-28(27)33(42)37(31(23)40)19-8-3-6-17(14-19)35(45)46/h2-11,13-14,21-23,26-28,38H,12,15H2,1H3,(H,43,44)(H,45,46)/t21-,22+,23+,26-,27-,28+/m0/s1
InChIKeyTVKYOTJDOAVWFJ-NRIYEGMBSA-N
XLogP3.84
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,8-bis(4-chlorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3432307
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638291
2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4100975
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638297
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638302
dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
CID 4526236
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
3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4058904
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638359
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,6aS,9aR,10aS,10bR)-2-(3-boronophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 6638693
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is TVKYOTJDOAVWFJ-NRIYEGMBSA-N. The full InChI is InChI=1S/C35H28N2O10/c1-47-25-10-4-9-24(38)29(25)27-20-11-12-21-26(32(41)36(30(21)39)18-7-2-5-16(13-18)34(43)44)22(20)15-23-28(27)33(42)37(31(23)40)19-8-3-6-17(14-19)35(45)46/h2-11,13-14,21-23,26-28,38H,12,15H2,1H3,(H,43,44)(H,45,46)/t21-,22+,23+,26-,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.61 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6638314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).