6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C27H26BrCl3N2O7 — CID 4150631

IUPAC6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C1=O
InChIInChI=1S/C27H26BrCl3N2O7/c28-12-33-24(39)26(30)11-17-14(21(27(26,31)25(33)40)15-6-5-13(34)10-18(15)29)7-8-16-20(17)23(38)32(22(16)37)9-3-1-2-4-19(35)36/h5-7,10,16-17,20-21,34H,1-4,8-9,11-12H2,(H,35,36)
InChIKeyWJBIUWHQGYBPCT-UHFFFAOYSA-N
MW676.77 g/mol
LogP4.40
Rot. Bonds8

About 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 4150631) has the molecular formula C27H26BrCl3N2O7 and a molecular weight of 676.77 g/mol. Its IUPAC name is 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
PubChem CID4150631
Molecular FormulaC27H26BrCl3N2O7
Molecular Weight676.77 g/mol
Exact Mass674.00
IUPAC Name6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C1=O
InChIInChI=1S/C27H26BrCl3N2O7/c28-12-33-24(39)26(30)11-17-14(21(27(26,31)25(33)40)15-6-5-13(34)10-18(15)29)7-8-16-20(17)23(38)32(22(16)37)9-3-1-2-4-19(35)36/h5-7,10,16-17,20-21,34H,1-4,8-9,11-12H2,(H,35,36)
InChIKeyWJBIUWHQGYBPCT-UHFFFAOYSA-N
XLogP4.40
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.77
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid with MolForge

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6645401
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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 6645060
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6642057
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6642665
6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4136794
6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4163488
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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6643882
8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3271935
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-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4096112
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

Frequently Asked Questions

What is the IUPAC name of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 4150631) is 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C1=O.
What is the InChIKey of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The InChIKey is WJBIUWHQGYBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrCl3N2O7/c28-12-33-24(39)26(30)11-17-14(21(27(26,31)25(33)40)15-6-5-13(34)10-18(15)29)7-8-16-20(17)23(38)32(22(16)37)9-3-1-2-4-19(35)36/h5-7,10,16-17,20-21,34H,1-4,8-9,11-12H2,(H,35,36).
What are the key properties of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 676.77 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 4150631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).