(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

C28H29BrCl2N2O6 — CID 6646754

IUPAC(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C28H29BrCl2N2O6/c1-26(2,3)33-22(35)16-8-7-15-17(21(16)23(33)36)12-27(30)24(37)32(13-29)25(38)28(27,31)18(15)9-5-14-6-10-19(34)20(11-14)39-4/h5-7,9-11,16-18,21,34H,8,12-13H2,1-4H3/t16-,17+,18-,21-,27+,28-/m0/s1
InChIKeyDHYOLFGFTBHIII-CNVIGSTASA-N
MW640.36 g/mol
LogP4.46
Rot. Bonds4

About (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

(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 (PubChem CID 6646754) has the molecular formula C28H29BrCl2N2O6 and a molecular weight of 640.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6646754
Molecular FormulaC28H29BrCl2N2O6
Molecular Weight640.36 g/mol
Exact Mass638.06
IUPAC Name(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C28H29BrCl2N2O6/c1-26(2,3)33-22(35)16-8-7-15-17(21(16)23(33)36)12-27(30)24(37)32(13-29)25(38)28(27,31)18(15)9-5-14-6-10-19(34)20(11-14)39-4/h5-7,9-11,16-18,21,34H,8,12-13H2,1-4H3/t16-,17+,18-,21-,27+,28-/m0/s1
InChIKeyDHYOLFGFTBHIII-CNVIGSTASA-N
XLogP4.46
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3613316
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646743
3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6646768
2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-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 4163486
2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4114145
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4189142
8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4202077
8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3492542
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646896
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6646807
methyl 6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 4577736
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646789

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)ccc1O.
What is the InChIKey of (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?
The InChIKey is DHYOLFGFTBHIII-CNVIGSTASA-N. The full InChI is InChI=1S/C28H29BrCl2N2O6/c1-26(2,3)33-22(35)16-8-7-15-17(21(16)23(33)36)12-27(30)24(37)32(13-29)25(38)28(27,31)18(15)9-5-14-6-10-19(34)20(11-14)39-4/h5-7,9-11,16-18,21,34H,8,12-13H2,1-4H3/t16-,17+,18-,21-,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6646754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).