3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

C24H21BrCl2N2O7 — CID 6643006

IUPAC3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESCN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3cc(Br)ccc3O)[C@]2(Cl)C1=O
InChIInChI=1S/C24H21BrCl2N2O7/c1-28-21(35)23(26)9-14-11(3-4-12-17(14)20(34)29(19(12)33)7-6-16(31)32)18(24(23,27)22(28)36)13-8-10(25)2-5-15(13)30/h2-3,5,8,12,14,17-18,30H,4,6-7,9H2,1H3,(H,31,32)/t12-,14+,17-,18+,23+,24-/m0/s1
InChIKeySVBUXPYAKFIRKK-PMBBGVIBSA-N
MW600.25 g/mol
LogP2.62
Rot. Bonds4

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 6643006) has the molecular formula C24H21BrCl2N2O7 and a molecular weight of 600.25 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
PubChem CID6643006
Molecular FormulaC24H21BrCl2N2O7
Molecular Weight600.25 g/mol
Exact Mass597.99
IUPAC Name3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESCN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3cc(Br)ccc3O)[C@]2(Cl)C1=O
InChIInChI=1S/C24H21BrCl2N2O7/c1-28-21(35)23(26)9-14-11(3-4-12-17(14)20(34)29(19(12)33)7-6-16(31)32)18(24(23,27)22(28)36)13-8-10(25)2-5-15(13)30/h2-3,5,8,12,14,17-18,30H,4,6-7,9H2,1H3,(H,31,32)/t12-,14+,17-,18+,23+,24-/m0/s1
InChIKeySVBUXPYAKFIRKK-PMBBGVIBSA-N
XLogP2.62
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642978
4-[6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5075616
6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3618417
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
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
3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4548039
4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5054666
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-[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
6a,9a-dichloro-2-ethyl-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4136801
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6647262
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6643424

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 6643006) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3cc(Br)ccc3O)[C@]2(Cl)C1=O.
What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The InChIKey is SVBUXPYAKFIRKK-PMBBGVIBSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O7/c1-28-21(35)23(26)9-14-11(3-4-12-17(14)20(34)29(19(12)33)7-6-16(31)32)18(24(23,27)22(28)36)13-8-10(25)2-5-15(13)30/h2-3,5,8,12,14,17-18,30H,4,6-7,9H2,1H3,(H,31,32)/t12-,14+,17-,18+,23+,24-/m0/s1.
What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 600.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6643006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).