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

C30H27Cl3N2O6 — CID 6645571

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C30H27Cl3N2O6/c1-4-41-22-11-15(6-10-21(22)36)24-17-8-9-18-23(19(17)13-29(32)27(39)34(3)28(40)30(24,29)33)26(38)35(25(18)37)16-7-5-14(2)20(31)12-16/h5-8,10-12,18-19,23-24,36H,4,9,13H2,1-3H3/t18-,19+,23-,24-,29+,30-/m0/s1
InChIKeyGHHTWSJUPDTMCE-KWRFFKHLSA-N
MW617.91 g/mol
LogP4.95
Rot. Bonds4

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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6645571) has the molecular formula C30H27Cl3N2O6 and a molecular weight of 617.91 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-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)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6645571
Molecular FormulaC30H27Cl3N2O6
Molecular Weight617.91 g/mol
Exact Mass616.09
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C30H27Cl3N2O6/c1-4-41-22-11-15(6-10-21(22)36)24-17-8-9-18-23(19(17)13-29(32)27(39)34(3)28(40)30(24,29)33)26(38)35(25(18)37)16-7-5-14(2)20(31)12-16/h5-8,10-12,18-19,23-24,36H,4,9,13H2,1-3H3/t18-,19+,23-,24-,29+,30-/m0/s1
InChIKeyGHHTWSJUPDTMCE-KWRFFKHLSA-N
XLogP4.95
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.91
LogP ≤ 54.95
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': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-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

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4641233
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
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3331992
2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4137341
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646179
6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4681963
methyl 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 4189180
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4180056
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645603
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645138
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6645635
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-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 6647091

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-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)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645571) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-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)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is GHHTWSJUPDTMCE-KWRFFKHLSA-N. The full InChI is InChI=1S/C30H27Cl3N2O6/c1-4-41-22-11-15(6-10-21(22)36)24-17-8-9-18-23(19(17)13-29(32)27(39)34(3)28(40)30(24,29)33)26(38)35(25(18)37)16-7-5-14(2)20(31)12-16/h5-8,10-12,18-19,23-24,36H,4,9,13H2,1-3H3/t18-,19+,23-,24-,29+,30-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-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 617.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-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 6645571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).