(3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C39H40BNO6Si — CID 23974951

About (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23974951) has the molecular formula C39H40BNO6Si and a molecular weight of 657.65 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
• PubChem CID: 23974951
• Molecular Formula: C39H40BNO6Si
• Molecular Weight: 657.65 g/mol
• Exact Mass: 657.27
• IUPAC Name: (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
• SMILES: CC(C)(C)[Si](OCC1=C2B(O)O[C@H](c3ccccc3O)C[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H40BNO6Si/c1-39(2,3)48(28-17-9-5-10-18-28,29-19-11-6-12-20-29)46-25-26-23-32-35(38(44)41(37(32)43)27-15-7-4-8-16-27)31-24-34(47-40(45)36(26)31)30-21-13-14-22-33(30)42/h4-22,31-32,34-35,42,45H,23-25H2,1-3H3/t31-,32-,34-,35+/m0/s1
• InChIKey: ULSXCHRLOFEBST-NFDQIHTRSA-N
• XLogP: 5.57
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The IUPAC name of (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23974951) is (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

What is the SMILES notation for (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The canonical SMILES for (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CC(C)(C)[Si](OCC1=C2B(O)O[C@H](c3ccccc3O)C[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

The InChIKey is ULSXCHRLOFEBST-NFDQIHTRSA-N. The full InChI is InChI=1S/C39H40BNO6Si/c1-39(2,3)48(28-17-9-5-10-18-28,29-19-11-6-12-20-29)46-25-26-23-32-35(38(44)41(37(32)43)27-15-7-4-8-16-27)31-24-34(47-40(45)36(26)31)30-21-13-14-22-33(30)42/h4-22,31-32,34-35,42,45H,23-25H2,1-3H3/t31-,32-,34-,35+/m0/s1.

What are the key properties of (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?

(3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 657.65 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8S,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-8-(2-hydroxyphenyl)-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23974951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).