4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C27H28Cl2N2O9 — CID 4185699

IUPAC4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
SMILESCOc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(OC)c1O
InChIInChI=1S/C27H28Cl2N2O9/c1-30-24(37)26(28)11-15-13(6-7-14-19(15)23(36)31(22(14)35)8-4-5-18(32)33)20(27(26,29)25(30)38)12-9-16(39-2)21(34)17(10-12)40-3/h6,9-10,14-15,19-20,34H,4-5,7-8,11H2,1-3H3,(H,32,33)
InChIKeyOZBYXYQDFGUHOR-UHFFFAOYSA-N
MW595.43 g/mol
LogP2.26
Rot. Bonds7

About 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 4185699) has the molecular formula C27H28Cl2N2O9 and a molecular weight of 595.43 g/mol. Its IUPAC name is 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
PubChem CID4185699
Molecular FormulaC27H28Cl2N2O9
Molecular Weight595.43 g/mol
Exact Mass594.12
IUPAC Name4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
SMILESCOc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(OC)c1O
InChIInChI=1S/C27H28Cl2N2O9/c1-30-24(37)26(28)11-15-13(6-7-14-19(15)23(36)31(22(14)35)8-4-5-18(32)33)20(27(26,29)25(30)38)12-9-16(39-2)21(34)17(10-12)40-3/h6,9-10,14-15,19-20,34H,4-5,7-8,11H2,1-3H3,(H,32,33)
InChIKeyOZBYXYQDFGUHOR-UHFFFAOYSA-N
XLogP2.26
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6645895
6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4208735
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6646654
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-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6646314
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646322
4-[6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4206111
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6645438
6-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4603140
4-[6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3487580
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6644489
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6647415

Frequently Asked Questions

What is the IUPAC name of 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 4185699) is 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(OC)c1O.
What is the InChIKey of 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The InChIKey is OZBYXYQDFGUHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O9/c1-30-24(37)26(28)11-15-13(6-7-14-19(15)23(36)31(22(14)35)8-4-5-18(32)33)20(27(26,29)25(30)38)12-9-16(39-2)21(34)17(10-12)40-3/h6,9-10,14-15,19-20,34H,4-5,7-8,11H2,1-3H3,(H,32,33).
What are the key properties of 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 595.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4185699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).