8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C27H29BrCl2N2O5 — CID 4174630

IUPAC8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O
InChIInChI=1S/C27H29BrCl2N2O5/c1-12-8-14(9-13(2)20(12)33)19-15-6-7-16-18(22(35)32(21(16)34)25(3,4)5)17(15)10-26(29)23(36)31(11-28)24(37)27(19,26)30/h6,8-9,16-19,33H,7,10-11H2,1-5H3
InChIKeyRZUSPLFWTBWWPZ-UHFFFAOYSA-N
MW612.35 g/mol
LogP4.52
Rot. Bonds2

About 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4174630) has the molecular formula C27H29BrCl2N2O5 and a molecular weight of 612.35 g/mol. Its IUPAC name is 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4174630
Molecular FormulaC27H29BrCl2N2O5
Molecular Weight612.35 g/mol
Exact Mass610.06
IUPAC Name8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O
InChIInChI=1S/C27H29BrCl2N2O5/c1-12-8-14(9-13(2)20(12)33)19-15-6-7-16-18(22(35)32(21(16)34)25(3,4)5)17(15)10-26(29)23(36)31(11-28)24(37)27(19,26)30/h6,8-9,16-19,33H,7,10-11H2,1-5H3
InChIKeyRZUSPLFWTBWWPZ-UHFFFAOYSA-N
XLogP4.52
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645233
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4149957
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3343363
2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225205
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644625
6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3612353
8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4284770
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645079
2-tert-butyl-6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3531174
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645979
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646754
8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5151154

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4174630) is 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O.
What is the InChIKey of 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RZUSPLFWTBWWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrCl2N2O5/c1-12-8-14(9-13(2)20(12)33)19-15-6-7-16-18(22(35)32(21(16)34)25(3,4)5)17(15)10-26(29)23(36)31(11-28)24(37)27(19,26)30/h6,8-9,16-19,33H,7,10-11H2,1-5H3.
What are the key properties of 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 612.35 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4174630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).