4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C35H30N2O8 — CID 6658023

IUPAC4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
SMILESCc1cc([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(c4ccccc4)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C35H30N2O8/c1-17-14-18(8-13-26(17)38)29-21-11-12-23-28(32(42)36(30(23)40)20-9-10-22(33(43)44)27(39)15-20)24(21)16-25-31(41)37(34(45)35(25,29)2)19-6-4-3-5-7-19/h3-11,13-15,23-25,28-29,38-39H,12,16H2,1-2H3,(H,43,44)/t23-,24+,25-,28-,29-,35+/m0/s1
InChIKeyPOCIWBUHJLTMEG-GWQLTEFQSA-N
MW606.63 g/mol
LogP4.54
Rot. Bonds4

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6658023) has the molecular formula C35H30N2O8 and a molecular weight of 606.63 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
PubChem CID6658023
Molecular FormulaC35H30N2O8
Molecular Weight606.63 g/mol
Exact Mass606.20
IUPAC Name4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
SMILESCc1cc([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(c4ccccc4)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C35H30N2O8/c1-17-14-18(8-13-26(17)38)29-21-11-12-23-28(32(42)36(30(23)40)20-9-10-22(33(43)44)27(39)15-20)24(21)16-25-31(41)37(34(45)35(25,29)2)19-6-4-3-5-7-19/h3-11,13-15,23-25,28-29,38-39H,12,16H2,1-2H3,(H,43,44)/t23-,24+,25-,28-,29-,35+/m0/s1
InChIKeyPOCIWBUHJLTMEG-GWQLTEFQSA-N
XLogP4.54
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

2-hydroxy-4-[6-(1-hydroxynaphthalen-2-yl)-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 4146523
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658105
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-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]-2-hydroxybenzoic acid
CID 6658821
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-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]benzoic acid
CID 6658060
2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4618143
2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5104054
2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4303409
6-(4-hydroxy-3-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5043641
2-(4-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3353229
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxynaphthalen-1-yl)-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 6660074
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-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 6657544

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6658023) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is Cc1cc([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(c4ccccc4)C(=O)[C@@]23C)ccc1O.
What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
The InChIKey is POCIWBUHJLTMEG-GWQLTEFQSA-N. The full InChI is InChI=1S/C35H30N2O8/c1-17-14-18(8-13-26(17)38)29-21-11-12-23-28(32(42)36(30(23)40)20-9-10-22(33(43)44)27(39)15-20)24(21)16-25-31(41)37(34(45)35(25,29)2)19-6-4-3-5-7-19/h3-11,13-15,23-25,28-29,38-39H,12,16H2,1-2H3,(H,43,44)/t23-,24+,25-,28-,29-,35+/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 606.63 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6658023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).