[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid

C36H22BCl2F5N2O7 — CID 6647951

About [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid (PubChem CID 6647951) has the molecular formula C36H22BCl2F5N2O7 and a molecular weight of 771.29 g/mol. Its IUPAC name is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid
• PubChem CID: 6647951
• Molecular Formula: C36H22BCl2F5N2O7
• Molecular Weight: 771.29 g/mol
• Exact Mass: 770.08
• IUPAC Name: [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c3ccccc23)C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C36H22BCl2F5N2O7/c38-35-13-21-19(8-9-20-23(21)32(49)45(31(20)48)15-5-3-4-14(12-15)37(52)53)24(18-10-11-22(47)17-7-2-1-6-16(17)18)36(35,39)34(51)46(33(35)50)30-28(43)26(41)25(40)27(42)29(30)44/h1-8,10-12,20-21,23-24,47,52-53H,9,13H2/t20-,21+,23-,24-,35+,36-/m0/s1
• InChIKey: XKEBSSAYRDWWNE-HTVCJVMKSA-N
• XLogP: 4.69
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.29
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid (CID 6647951) is [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c3ccccc23)C(=O)N1c1cccc(B(O)O)c1.

What is the InChIKey of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid?

The InChIKey is XKEBSSAYRDWWNE-HTVCJVMKSA-N. The full InChI is InChI=1S/C36H22BCl2F5N2O7/c38-35-13-21-19(8-9-20-23(21)32(49)45(31(20)48)15-5-3-4-14(12-15)37(52)53)24(18-10-11-22(47)17-7-2-1-6-16(17)18)36(35,39)34(51)46(33(35)50)30-28(43)26(41)25(40)27(42)29(30)44/h1-8,10-12,20-21,23-24,47,52-53H,9,13H2/t20-,21+,23-,24-,35+,36-/m0/s1.

What are the key properties of [3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid?

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid has a molecular weight of 771.29 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 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-(4-hydroxynaphthalen-1-yl)-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]phenyl]boronic acid is sourced from PubChem (CID 6647951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).