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

C21H18Cl2N2O6 — CID 4983680

IUPAC6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(O)C(=O)C43)C(c3ccc(O)cc3)C2(Cl)C1=O
InChIInChI=1S/C21H18Cl2N2O6/c1-24-18(29)20(22)8-13-11(6-7-12-14(13)17(28)25(31)16(12)27)15(21(20,23)19(24)30)9-2-4-10(26)5-3-9/h2-6,12-15,26,31H,7-8H2,1H3
InChIKeyAYCQZIJRBJEQHF-UHFFFAOYSA-N
MW465.29 g/mol
LogP1.77
Rot. Bonds1

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

6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4983680) has the molecular formula C21H18Cl2N2O6 and a molecular weight of 465.29 g/mol. Its IUPAC name is 6a,9a-dichloro-2-hydroxy-6-(4-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-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4983680
Molecular FormulaC21H18Cl2N2O6
Molecular Weight465.29 g/mol
Exact Mass464.05
IUPAC Name6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(O)C(=O)C43)C(c3ccc(O)cc3)C2(Cl)C1=O
InChIInChI=1S/C21H18Cl2N2O6/c1-24-18(29)20(22)8-13-11(6-7-12-14(13)17(28)25(31)16(12)27)15(21(20,23)19(24)30)9-2-4-10(26)5-3-9/h2-6,12-15,26,31H,7-8H2,1H3
InChIKeyAYCQZIJRBJEQHF-UHFFFAOYSA-N
XLogP1.77
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-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,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
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644658
2-(4-bromophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4607549
6a,9a-dichloro-6-(4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5162509
6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5058249
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644656
6a,9a-dichloro-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4248555
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-hydroxy-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647095
6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4989488
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)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645121
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644673

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-hydroxy-6-(4-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-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4983680) is 6a,9a-dichloro-2-hydroxy-6-(4-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-2-hydroxy-6-(4-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-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(O)C(=O)C43)C(c3ccc(O)cc3)C2(Cl)C1=O.
What is the InChIKey of 6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is AYCQZIJRBJEQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O6/c1-24-18(29)20(22)8-13-11(6-7-12-14(13)17(28)25(31)16(12)27)15(21(20,23)19(24)30)9-2-4-10(26)5-3-9/h2-6,12-15,26,31H,7-8H2,1H3.
What are the key properties of 6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 465.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4983680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).