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

C28H22Cl3N3O8 — CID 6646039

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)cc(Cl)c1O
InChIInChI=1S/C28H22Cl3N3O8/c1-32-25(38)27(30)11-17-15(21(28(27,31)26(32)39)12-8-18(29)22(35)19(9-12)42-2)6-7-16-20(17)24(37)33(23(16)36)13-4-3-5-14(10-13)34(40)41/h3-6,8-10,16-17,20-21,35H,7,11H2,1-2H3/t16-,17+,20-,21-,27+,28-/m0/s1
InChIKeySUMKEGXKUHZEGC-ZDUSONJASA-N
MW634.86 g/mol
LogP4.16
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6646039) has the molecular formula C28H22Cl3N3O8 and a molecular weight of 634.86 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6646039
Molecular FormulaC28H22Cl3N3O8
Molecular Weight634.86 g/mol
Exact Mass633.05
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)cc(Cl)c1O
InChIInChI=1S/C28H22Cl3N3O8/c1-32-25(38)27(30)11-17-15(21(28(27,31)26(32)39)12-8-18(29)22(35)19(9-12)42-2)6-7-16-20(17)24(37)33(23(16)36)13-4-3-5-14(10-13)34(40)41/h3-6,8-10,16-17,20-21,35H,7,11H2,1-2H3/t16-,17+,20-,21-,27+,28-/m0/s1
InChIKeySUMKEGXKUHZEGC-ZDUSONJASA-N
XLogP4.16
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642391
6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3583192
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3633551
6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4219070
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4662327
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646016
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
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-2-(3-nitrophenyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666799
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4121586
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647103
6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4075378
8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3562932

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6646039) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)cc(Cl)c1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is SUMKEGXKUHZEGC-ZDUSONJASA-N. The full InChI is InChI=1S/C28H22Cl3N3O8/c1-32-25(38)27(30)11-17-15(21(28(27,31)26(32)39)12-8-18(29)22(35)19(9-12)42-2)6-7-16-20(17)24(37)33(23(16)36)13-4-3-5-14(10-13)34(40)41/h3-6,8-10,16-17,20-21,35H,7,11H2,1-2H3/t16-,17+,20-,21-,27+,28-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 634.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6646039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).