(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C22H19BrCl2N2O6 — CID 6646460

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C22H19BrCl2N2O6/c1-33-14-6-9(2-5-13(14)28)16-10-3-4-11-15(18(30)26-17(11)29)12(10)7-21(24)19(31)27(8-23)20(32)22(16,21)25/h2-3,5-6,11-12,15-16,28H,4,7-8H2,1H3,(H,26,29,30)/t11-,12+,15-,16-,21+,22-/m0/s1
InChIKeyMVYMGPWIDYOLGU-AKXQYSAPSA-N
MW558.21 g/mol
LogP2.40
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6646460) has the molecular formula C22H19BrCl2N2O6 and a molecular weight of 558.21 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6646460
Molecular FormulaC22H19BrCl2N2O6
Molecular Weight558.21 g/mol
Exact Mass555.98
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C22H19BrCl2N2O6/c1-33-14-6-9(2-5-13(14)28)16-10-3-4-11-15(18(30)26-17(11)29)12(10)7-21(24)19(31)27(8-23)20(32)22(16,21)25/h2-3,5-6,11-12,15-16,28H,4,7-8H2,1H3,(H,26,29,30)/t11-,12+,15-,16-,21+,22-/m0/s1
InChIKeyMVYMGPWIDYOLGU-AKXQYSAPSA-N
XLogP2.40
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.21
LogP ≤ 52.40
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-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-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643268
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646574
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646444
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646454
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5163847
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646455
2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3549939
8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5107386
8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4663417
2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3301893
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624846

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6646460) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)NC(=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,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is MVYMGPWIDYOLGU-AKXQYSAPSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O6/c1-33-14-6-9(2-5-13(14)28)16-10-3-4-11-15(18(30)26-17(11)29)12(10)7-21(24)19(31)27(8-23)20(32)22(16,21)25/h2-3,5-6,11-12,15-16,28H,4,7-8H2,1H3,(H,26,29,30)/t11-,12+,15-,16-,21+,22-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 558.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6646460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).