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

C36H27Cl2F5N2O6 — CID 3343694

IUPAC6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(C)c1O
InChIInChI=1S/C36H27Cl2F5N2O6/c1-14-11-17(12-15(2)30(14)47)23-19-7-8-20-22(32(49)44(31(20)48)10-9-16-3-5-18(46)6-4-16)21(19)13-35(37)33(50)45(34(51)36(23,35)38)29-27(42)25(40)24(39)26(41)28(29)43/h3-7,11-12,20-23,46-47H,8-10,13H2,1-2H3
InChIKeyMXOWGKDHULZMSK-UHFFFAOYSA-N
MW749.52 g/mol
LogP6.22
Rot. Bonds5

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

6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3343694) has the molecular formula C36H27Cl2F5N2O6 and a molecular weight of 749.52 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3343694
Molecular FormulaC36H27Cl2F5N2O6
Molecular Weight749.52 g/mol
Exact Mass748.12
IUPAC Name6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(C)c1O
InChIInChI=1S/C36H27Cl2F5N2O6/c1-14-11-17(12-15(2)30(14)47)23-19-7-8-20-22(32(49)44(31(20)48)10-9-16-3-5-18(46)6-4-16)21(19)13-35(37)33(50)45(34(51)36(23,35)38)29-27(42)25(40)24(39)26(41)28(29)43/h3-7,11-12,20-23,46-47H,8-10,13H2,1-2H3
InChIKeyMXOWGKDHULZMSK-UHFFFAOYSA-N
XLogP6.22
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.52
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-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)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645349
6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3646100
6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5224516
(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
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6645212
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645943
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643662
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646337
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645007
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645353
6a,9a-dichloro-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4987514

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3343694) is 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-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-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(C)c1O.
What is the InChIKey of 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is MXOWGKDHULZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl2F5N2O6/c1-14-11-17(12-15(2)30(14)47)23-19-7-8-20-22(32(49)44(31(20)48)10-9-16-3-5-18(46)6-4-16)21(19)13-35(37)33(50)45(34(51)36(23,35)38)29-27(42)25(40)24(39)26(41)28(29)43/h3-7,11-12,20-23,46-47H,8-10,13H2,1-2H3.
What are the key properties of 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 749.52 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3343694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).