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

C24H24Cl2N2O6 — CID 6642369

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(C)C(=O)[C@@]2(Cl)[C@H]3c2cccc(OC)c2O)C1=O
InChIInChI=1S/C24H24Cl2N2O6/c1-4-28-19(30)12-9-8-11-14(16(12)20(28)31)10-23(25)21(32)27(2)22(33)24(23,26)17(11)13-6-5-7-15(34-3)18(13)29/h5-8,12,14,16-17,29H,4,9-10H2,1-3H3/t12-,14+,16-,17+,23+,24-/m0/s1
InChIKeyQKFFIDMAOWRGFV-YJLGQTIFSA-N
MW507.37 g/mol
LogP2.41
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6642369) has the molecular formula C24H24Cl2N2O6 and a molecular weight of 507.37 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6642369
Molecular FormulaC24H24Cl2N2O6
Molecular Weight507.37 g/mol
Exact Mass506.10
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(C)C(=O)[C@@]2(Cl)[C@H]3c2cccc(OC)c2O)C1=O
InChIInChI=1S/C24H24Cl2N2O6/c1-4-28-19(30)12-9-8-11-14(16(12)20(28)31)10-23(25)21(32)27(2)22(33)24(23,26)17(11)13-6-5-7-15(34-3)18(13)29/h5-8,12,14,16-17,29H,4,9-10H2,1-3H3/t12-,14+,16-,17+,23+,24-/m0/s1
InChIKeyQKFFIDMAOWRGFV-YJLGQTIFSA-N
XLogP2.41
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 52.41
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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642371
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-2-ethyl-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4136801
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645410
3-[8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4066635
6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3698588
3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4548039
2-benzyl-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5075618
(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
8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4153626
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6645438
6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4580949

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6642369) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(C)C(=O)[C@@]2(Cl)[C@H]3c2cccc(OC)c2O)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is QKFFIDMAOWRGFV-YJLGQTIFSA-N. The full InChI is InChI=1S/C24H24Cl2N2O6/c1-4-28-19(30)12-9-8-11-14(16(12)20(28)31)10-23(25)21(32)27(2)22(33)24(23,26)17(11)13-6-5-7-15(34-3)18(13)29/h5-8,12,14,16-17,29H,4,9-10H2,1-3H3/t12-,14+,16-,17+,23+,24-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 507.37 g/mol, XLogP of 2.41, 3 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-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6642369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).