4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

C41H32N2O10 — CID 6666438

IUPAC4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C(=O)O)cc5)C(=O)[C@H]3[C@H]4c3ccc(OCc4ccccc4)cc3O)C2=O)cc1
InChIInChI=1S/C41H32N2O10/c44-32-18-26(53-20-21-4-2-1-3-5-21)14-15-28(32)33-27-16-17-29-34(38(47)42(36(29)45)24-10-6-22(7-11-24)40(49)50)30(27)19-31-35(33)39(48)43(37(31)46)25-12-8-23(9-13-25)41(51)52/h1-16,18,29-31,33-35,44H,17,19-20H2,(H,49,50)(H,51,52)/t29-,30+,31+,33+,34-,35+/m0/s1
InChIKeyRTCHIDKBSQSUMR-HJDBYDRTSA-N
MW712.71 g/mol
LogP5.41
Rot. Bonds8

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 6666438) has the molecular formula C41H32N2O10 and a molecular weight of 712.71 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 Name4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
PubChem CID6666438
Molecular FormulaC41H32N2O10
Molecular Weight712.71 g/mol
Exact Mass712.21
IUPAC Name4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C(=O)O)cc5)C(=O)[C@H]3[C@H]4c3ccc(OCc4ccccc4)cc3O)C2=O)cc1
InChIInChI=1S/C41H32N2O10/c44-32-18-26(53-20-21-4-2-1-3-5-21)14-15-28(32)33-27-16-17-29-34(38(47)42(36(29)45)24-10-6-22(7-11-24)40(49)50)30(27)19-31-35(33)39(48)43(37(31)46)25-12-8-23(9-13-25)41(51)52/h1-16,18,29-31,33-35,44H,17,19-20H2,(H,49,50)(H,51,52)/t29-,30+,31+,33+,34-,35+/m0/s1
InChIKeyRTCHIDKBSQSUMR-HJDBYDRTSA-N
XLogP5.41
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 55.41
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 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3265068
6-(2-hydroxy-4-phenylmethoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4520022
2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5043512
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637918
2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4147975
4-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6666450
6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4100250
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4085323
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)-2-(4-acetylphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644098
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637780
[3-[2-(3-boronophenyl)-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4053350

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 6666438) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(C(=O)O)cc5)C(=O)[C@H]3[C@H]4c3ccc(OCc4ccccc4)cc3O)C2=O)cc1.
What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 RTCHIDKBSQSUMR-HJDBYDRTSA-N. The full InChI is InChI=1S/C41H32N2O10/c44-32-18-26(53-20-21-4-2-1-3-5-21)14-15-28(32)33-27-16-17-29-34(38(47)42(36(29)45)24-10-6-22(7-11-24)40(49)50)30(27)19-31-35(33)39(48)43(37(31)46)25-12-8-23(9-13-25)41(51)52/h1-16,18,29-31,33-35,44H,17,19-20H2,(H,49,50)(H,51,52)/t29-,30+,31+,33+,34-,35+/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 712.71 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 6666438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).