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

C33H40N2O9 — CID 6638538

IUPAC6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESCc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C33H40N2O9/c1-18-16-19(10-13-24(18)36)27-20-11-12-21-28(32(43)34(30(21)41)14-6-2-4-8-25(37)38)22(20)17-23-29(27)33(44)35(31(23)42)15-7-3-5-9-26(39)40/h10-11,13,16,21-23,27-29,36H,2-9,12,14-15,17H2,1H3,(H,37,38)(H,39,40)/t21-,22+,23+,27-,28-,29+/m0/s1
InChIKeyCCBOJLBJVZNRMI-FYGATWFHSA-N
MW608.69 g/mol
LogP3.63
Rot. Bonds13

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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6638538) has the molecular formula C33H40N2O9 and a molecular weight of 608.69 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
PubChem CID6638538
Molecular FormulaC33H40N2O9
Molecular Weight608.69 g/mol
Exact Mass608.27
IUPAC Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESCc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C33H40N2O9/c1-18-16-19(10-13-24(18)36)27-20-11-12-21-28(32(43)34(30(21)41)14-6-2-4-8-25(37)38)22(20)17-23-29(27)33(44)35(31(23)42)15-7-3-5-9-26(39)40/h10-11,13,16,21-23,27-29,36H,2-9,12,14-15,17H2,1H3,(H,37,38)(H,39,40)/t21-,22+,23+,27-,28-,29+/m0/s1
InChIKeyCCBOJLBJVZNRMI-FYGATWFHSA-N
XLogP3.63
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid with MolForge

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Related Compounds

2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4188630
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6637778
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6638347
4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3266756
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-6a,8,9-trimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6666692
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638614
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6645135
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6658056
3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3295970
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6645212
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6645174
dimethyl 6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
CID 4172313

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6638538) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The InChIKey is CCBOJLBJVZNRMI-FYGATWFHSA-N. The full InChI is InChI=1S/C33H40N2O9/c1-18-16-19(10-13-24(18)36)27-20-11-12-21-28(32(43)34(30(21)41)14-6-2-4-8-25(37)38)22(20)17-23-29(27)33(44)35(31(23)42)15-7-3-5-9-26(39)40/h10-11,13,16,21-23,27-29,36H,2-9,12,14-15,17H2,1H3,(H,37,38)(H,39,40)/t21-,22+,23+,27-,28-,29+/m0/s1.
What are the key properties of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 608.69 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6638538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).