6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H24Br2N2O7 — CID 4088186

IUPAC6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O
InChIInChI=1S/C28H24Br2N2O7/c1-28-17(25(35)31(27(28)37)12-6-4-3-5-7-12)10-15-13(8-9-14-19(15)26(36)32(38)24(14)34)20(28)16-11-18(39-2)23(33)22(30)21(16)29/h3-8,11,14-15,17,19-20,33,38H,9-10H2,1-2H3
InChIKeyOGZSZYJCTFCRLH-UHFFFAOYSA-N
MW660.32 g/mol
LogP4.55
Rot. Bonds3

About 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4088186) has the molecular formula C28H24Br2N2O7 and a molecular weight of 660.32 g/mol. Its IUPAC name is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4088186
Molecular FormulaC28H24Br2N2O7
Molecular Weight660.32 g/mol
Exact Mass658.00
IUPAC Name6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O
InChIInChI=1S/C28H24Br2N2O7/c1-28-17(25(35)31(27(28)37)12-6-4-3-5-7-12)10-15-13(8-9-14-19(15)26(36)32(38)24(14)34)20(28)16-11-18(39-2)23(33)22(30)21(16)29/h3-8,11,14-15,17,19-20,33,38H,9-10H2,1-2H3
InChIKeyOGZSZYJCTFCRLH-UHFFFAOYSA-N
XLogP4.55
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.32
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659141
2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4668626
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4053013
2-(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4610004
[3-[6-(2,3-dibromo-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]phenyl]boronic acid
CID 4671978
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655949
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(4-bromophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4668078
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659176
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659177
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656291
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659171
6-(3-ethoxy-2-hydroxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4244634

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4088186) is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O.
What is the InChIKey of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is OGZSZYJCTFCRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2N2O7/c1-28-17(25(35)31(27(28)37)12-6-4-3-5-7-12)10-15-13(8-9-14-19(15)26(36)32(38)24(14)34)20(28)16-11-18(39-2)23(33)22(30)21(16)29/h3-8,11,14-15,17,19-20,33,38H,9-10H2,1-2H3.
What are the key properties of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 660.32 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4088186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).