(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

C28H23Cl2N3O8 — CID 6642391

IUPAC(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
SMILESCOc1cccc([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)c1O
InChIInChI=1S/C28H23Cl2N3O8/c1-31-25(37)27(29)12-18-15(21(28(27,30)26(31)38)17-7-4-8-19(41-2)22(17)34)9-10-16-20(18)24(36)32(23(16)35)13-5-3-6-14(11-13)33(39)40/h3-9,11,16,18,20-21,34H,10,12H2,1-2H3/t16-,18+,20-,21+,27+,28-/m0/s1
InChIKeyMXAFLUJLOVGTNR-NDDADQQOSA-N
MW600.41 g/mol
LogP3.50
Rot. Bonds4

About (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

(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 (PubChem CID 6642391) has the molecular formula C28H23Cl2N3O8 and a molecular weight of 600.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6642391
Molecular FormulaC28H23Cl2N3O8
Molecular Weight600.41 g/mol
Exact Mass599.09
IUPAC Name(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
SMILESCOc1cccc([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)c1O
InChIInChI=1S/C28H23Cl2N3O8/c1-31-25(37)27(29)12-18-15(21(28(27,30)26(31)38)17-7-4-8-19(41-2)22(17)34)9-10-16-20(18)24(36)32(23(16)35)13-5-3-6-14(11-13)33(39)40/h3-9,11,16,18,20-21,34H,10,12H2,1-2H3/t16-,18+,20-,21+,27+,28-/m0/s1
InChIKeyMXAFLUJLOVGTNR-NDDADQQOSA-N
XLogP3.50
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.41
LogP ≤ 53.50
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-(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 with MolForge

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Related Compounds

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-(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
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
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
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
(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-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4224939
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
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-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 6644291
6a,9a-dichloro-6-(2-hydroxy-6-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 4688594
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([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)c1O.
What is the InChIKey of (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?
The InChIKey is MXAFLUJLOVGTNR-NDDADQQOSA-N. The full InChI is InChI=1S/C28H23Cl2N3O8/c1-31-25(37)27(29)12-18-15(21(28(27,30)26(31)38)17-7-4-8-19(41-2)22(17)34)9-10-16-20(18)24(36)32(23(16)35)13-5-3-6-14(11-13)33(39)40/h3-9,11,16,18,20-21,34H,10,12H2,1-2H3/t16-,18+,20-,21+,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.41 g/mol, XLogP of 3.50, 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-(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 is sourced from PubChem (CID 6642391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).