6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C23H22Cl2N2O6 — CID 3332252

IUPAC6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cccc(C2C3=CCC4C(=O)NC(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
InChIInChI=1S/C23H22Cl2N2O6/c1-3-33-14-6-4-5-12(17(14)28)16-10-7-8-11-15(19(30)26-18(11)29)13(10)9-22(24)20(31)27(2)21(32)23(16,22)25/h4-7,11,13,15-16,28H,3,8-9H2,1-2H3,(H,26,29,30)
InChIKeyOXHUYPASSIYBKL-UHFFFAOYSA-N
MW493.34 g/mol
LogP2.07
Rot. Bonds3

About 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3332252) has the molecular formula C23H22Cl2N2O6 and a molecular weight of 493.34 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3332252
Molecular FormulaC23H22Cl2N2O6
Molecular Weight493.34 g/mol
Exact Mass492.09
IUPAC Name6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cccc(C2C3=CCC4C(=O)NC(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
InChIInChI=1S/C23H22Cl2N2O6/c1-3-33-14-6-4-5-12(17(14)28)16-10-7-8-11-15(19(30)26-18(11)29)13(10)9-22(24)20(31)27(2)21(32)23(16,22)25/h4-7,11,13,15-16,28H,3,8-9H2,1-2H3,(H,26,29,30)
InChIKeyOXHUYPASSIYBKL-UHFFFAOYSA-N
XLogP2.07
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 52.07
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642242
6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624084
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647866
6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3392994
(3aS,6R,6aS,9aR,10aS,10bR)-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 6644370
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642369
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642484
6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5075184
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6642512
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642371
2-(4-bromophenyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4126316
6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4205921

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3332252) is 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)NC(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O.
What is the InChIKey of 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is OXHUYPASSIYBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O6/c1-3-33-14-6-4-5-12(17(14)28)16-10-7-8-11-15(19(30)26-18(11)29)13(10)9-22(24)20(31)27(2)21(32)23(16,22)25/h4-7,11,13,15-16,28H,3,8-9H2,1-2H3,(H,26,29,30).
What are the key properties of 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 493.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3332252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).