[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate

C37H44O9SSi — CID 169247002

About [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 169247002) has the molecular formula C37H44O9SSi and a molecular weight of 692.90 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 169247002
• Molecular Formula: C37H44O9SSi
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.25
• IUPAC Name: [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES: C=CC(CS[C@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H44O9SSi/c1-7-28(46-48(5,6)37(2,3)4)24-47-36-32(45-35(41)27-21-15-10-16-22-27)31(44-34(40)26-19-13-9-14-20-26)30(29(23-38)42-36)43-33(39)25-17-11-8-12-18-25/h7-22,28-32,36,38H,1,23-24H2,2-6H3/t28?,29-,30+,31+,32-,36-/m1/s1
• InChIKey: VPLSXBJESCMZNS-MQKNDNOZSA-N
• XLogP: 6.69
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 169247002) is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate is C=CC(CS[C@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is VPLSXBJESCMZNS-MQKNDNOZSA-N. The full InChI is InChI=1S/C37H44O9SSi/c1-7-28(46-48(5,6)37(2,3)4)24-47-36-32(45-35(41)27-21-15-10-16-22-27)31(44-34(40)26-19-13-9-14-20-26)30(29(23-38)42-36)43-33(39)25-17-11-8-12-18-25/h7-22,28-32,36,38H,1,23-24H2,2-6H3/t28?,29-,30+,31+,32-,36-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate?

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 692.90 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enylsulfanyl]-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 169247002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).