[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

C40H32BNO7 — CID 6660301

About [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 6660301) has the molecular formula C40H32BNO7 and a molecular weight of 649.51 g/mol. Its IUPAC name is [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 6660301
• Molecular Formula: C40H32BNO7
• Molecular Weight: 649.51 g/mol
• Exact Mass: 649.23
• IUPAC Name: [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3O)C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
• InChI: InChI=1S/C40H32BNO7/c43-33-17-8-7-16-28(33)36-27-18-19-29-35(39(47)42(38(29)46)26-15-9-14-25(20-26)41(48)49)31(27)21-32-37(45)30(23-10-3-1-4-11-23)22-34(44)40(32,36)24-12-5-2-6-13-24/h1-18,20,22,29,31-32,35-36,43,48-49H,19,21H2/t29-,31+,32-,35-,36+,40-/m0/s1
• InChIKey: UGINUIBXRZOZSR-KNZCNGMASA-N
• XLogP: 4.10
• TPSA: 132.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (CID 6660301) is [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3O)C3=CC[C@@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.

What is the InChIKey of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is UGINUIBXRZOZSR-KNZCNGMASA-N. The full InChI is InChI=1S/C40H32BNO7/c43-33-17-8-7-16-28(33)36-27-18-19-29-35(39(47)42(38(29)46)26-15-9-14-25(20-26)41(48)49)31(27)21-32-37(45)30(23-10-3-1-4-11-23)22-34(44)40(32,36)24-12-5-2-6-13-24/h1-18,20,22,29,31-32,35-36,43,48-49H,19,21H2/t29-,31+,32-,35-,36+,40-/m0/s1.

What are the key properties of [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 649.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 6660301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).