(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

C30H20Cl2F5N3O7 — CID 6646881

About (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 6646881) has the molecular formula C30H20Cl2F5N3O7 and a molecular weight of 700.40 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 6646881
• Molecular Formula: C30H20Cl2F5N3O7
• Molecular Weight: 700.40 g/mol
• Exact Mass: 699.06
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O
• InChI: InChI=1S/C30H20Cl2F5N3O7/c1-47-16-8-10(3-7-15(16)41)2-6-14-11-4-5-12-17(25(43)40(24(12)42)28(38)46)13(11)9-29(31)26(44)39(27(45)30(14,29)32)23-21(36)19(34)18(33)20(35)22(23)37/h2-4,6-8,12-14,17,41H,5,9H2,1H3,(H2,38,46)/t12-,13+,14-,17-,29+,30-/m0/s1
• InChIKey: DLVADYFSQSJIRJ-OFJUBGTDSA-N
• XLogP: 4.28
• TPSA: 147.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.40
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 6646881) is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is DLVADYFSQSJIRJ-OFJUBGTDSA-N. The full InChI is InChI=1S/C30H20Cl2F5N3O7/c1-47-16-8-10(3-7-15(16)41)2-6-14-11-4-5-12-17(25(43)40(24(12)42)28(38)46)13(11)9-29(31)26(44)39(27(45)30(14,29)32)23-21(36)19(34)18(33)20(35)22(23)37/h2-4,6-8,12-14,17,41H,5,9H2,1H3,(H2,38,46)/t12-,13+,14-,17-,29+,30-/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 700.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 6646881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).