3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

C34H21Cl2F5N2O8 — CID 6644304

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 6644304) has the molecular formula C34H21Cl2F5N2O8 and a molecular weight of 751.44 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 6644304
• Molecular Formula: C34H21Cl2F5N2O8
• Molecular Weight: 751.44 g/mol
• Exact Mass: 750.06
• IUPAC Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl
• InChI: InChI=1S/C34H21Cl2F5N2O8/c1-51-18-7-3-6-17(44)20(18)21-14-8-9-15-19(29(46)42(28(15)45)13-5-2-4-12(10-13)30(47)48)16(14)11-33(35)31(49)43(32(50)34(21,33)36)27-25(40)23(38)22(37)24(39)26(27)41/h2-8,10,15-16,19,21,44H,9,11H2,1H3,(H,47,48)/t15-,16+,19-,21+,33+,34-/m0/s1
• InChIKey: KENDMQAJNZMIOJ-PAOYYMSWSA-N
• XLogP: 5.56
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.44
LogP ≤ 5	5.56
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 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 6644304) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl.

What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is KENDMQAJNZMIOJ-PAOYYMSWSA-N. The full InChI is InChI=1S/C34H21Cl2F5N2O8/c1-51-18-7-3-6-17(44)20(18)21-14-8-9-15-19(29(46)42(28(15)45)13-5-2-4-12(10-13)30(47)48)16(14)11-33(35)31(49)43(32(50)34(21,33)36)27-25(40)23(38)22(37)24(39)26(27)41/h2-8,10,15-16,19,21,44H,9,11H2,1H3,(H,47,48)/t15-,16+,19-,21+,33+,34-/m0/s1.

What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 751.44 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 6644304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).