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

C36H30N2O10 — CID 6666450

IUPAC4-[(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
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(OCCO)cc3)C2=O)cc1
InChIInChI=1S/C36H30N2O10/c39-15-16-48-23-11-5-18(6-12-23)28-24-13-14-25-29(33(42)37(31(25)40)21-7-1-19(2-8-21)35(44)45)26(24)17-27-30(28)34(43)38(32(27)41)22-9-3-20(4-10-22)36(46)47/h1-13,25-30,39H,14-17H2,(H,44,45)(H,46,47)/t25-,26+,27+,28-,29-,30+/m0/s1
InChIKeyOKGGDXYNMYXNPB-VCNFNBSBSA-N
MW650.64 g/mol
LogP3.50
Rot. Bonds8

About 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

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 (PubChem CID 6666450) has the molecular formula C36H30N2O10 and a molecular weight of 650.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID6666450
Molecular FormulaC36H30N2O10
Molecular Weight650.64 g/mol
Exact Mass650.19
IUPAC Name4-[(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
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(OCCO)cc3)C2=O)cc1
InChIInChI=1S/C36H30N2O10/c39-15-16-48-23-11-5-18(6-12-23)28-24-13-14-25-29(33(42)37(31(25)40)21-7-1-19(2-8-21)35(44)45)26(24)17-27-30(28)34(43)38(32(27)41)22-9-3-20(4-10-22)36(46)47/h1-13,25-30,39H,14-17H2,(H,44,45)(H,46,47)/t25-,26+,27+,28-,29-,30+/m0/s1
InChIKeyOKGGDXYNMYXNPB-VCNFNBSBSA-N
XLogP3.50
TPSA178.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.64
LogP ≤ 53.50
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,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 with MolForge

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Related Compounds

6-[4-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4223911
(3aS,6S,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639083
[3-[2-(3-boronophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 4176033
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
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639052
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647367
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659708
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638640
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-benzoylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638641
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659703
2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4575162
2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4668627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(OCCO)cc3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is OKGGDXYNMYXNPB-VCNFNBSBSA-N. The full InChI is InChI=1S/C36H30N2O10/c39-15-16-48-23-11-5-18(6-12-23)28-24-13-14-25-29(33(42)37(31(25)40)21-7-1-19(2-8-21)35(44)45)26(24)17-27-30(28)34(43)38(32(27)41)22-9-3-20(4-10-22)36(46)47/h1-13,25-30,39H,14-17H2,(H,44,45)(H,46,47)/t25-,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 650.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6666450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).