[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

C41H46BNO8Si — CID 23946967

About [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid

[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 23946967) has the molecular formula C41H46BNO8Si and a molecular weight of 719.72 g/mol. Its IUPAC name is [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 23946967
• Molecular Formula: C41H46BNO8Si
• Molecular Weight: 719.72 g/mol
• Exact Mass: 719.31
• IUPAC Name: [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: Cc1cc([C@@H]2C[C@H]3[C@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@H]4C[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@]3(O)O2)cc(C)c1O
• InChI: InChI=1S/C41H46BNO8Si/c1-25-19-27(20-26(2)37(25)44)35-23-34-36-33(38(45)43(39(36)46)30-14-12-13-29(22-30)42(48)49)21-28(41(34,47)51-35)24-50-52(40(3,4)5,31-15-8-6-9-16-31)32-17-10-7-11-18-32/h6-20,22,28,33-36,44,47-49H,21,23-24H2,1-5H3/t28-,33+,34+,35+,36+,41-/m1/s1
• InChIKey: SCFDBENJNYBHRY-IGQHQDDESA-N
• XLogP: 3.86
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid (CID 23946967) is [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is Cc1cc([C@@H]2C[C@H]3[C@H]4C(=O)N(c5cccc(B(O)O)c5)C(=O)[C@H]4C[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@]3(O)O2)cc(C)c1O.

What is the InChIKey of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is SCFDBENJNYBHRY-IGQHQDDESA-N. The full InChI is InChI=1S/C41H46BNO8Si/c1-25-19-27(20-26(2)37(25)44)35-23-34-36-33(38(45)43(39(36)46)30-14-12-13-29(22-30)42(48)49)21-28(41(34,47)51-35)24-50-52(40(3,4)5,31-15-8-6-9-16-31)32-17-10-7-11-18-32/h6-20,22,28,33-36,44,47-49H,21,23-24H2,1-5H3/t28-,33+,34+,35+,36+,41-/m1/s1.

What are the key properties of [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid?

[3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 719.72 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 23946967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).