[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate

C37H32O9S — CID 169247052

About [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 169247052) has the molecular formula C37H32O9S and a molecular weight of 652.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
• PubChem CID: 169247052
• Molecular Formula: C37H32O9S
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.18
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
• SMILES: C=CCS[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C37H32O9S/c1-2-23-47-37-32(46-36(41)28-21-13-6-14-22-28)31(45-35(40)27-19-11-5-12-20-27)30(44-34(39)26-17-9-4-10-18-26)29(43-37)24-42-33(38)25-15-7-3-8-16-25/h2-22,29-32,37H,1,23-24H2/t29-,30+,31+,32-,37-/m1/s1
• InChIKey: WUHQMSQBRZRFJV-UWTXSIQYSA-N
• XLogP: 6.16
• TPSA: 114.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate (CID 169247052) is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate is C=CCS[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate?

The InChIKey is WUHQMSQBRZRFJV-UWTXSIQYSA-N. The full InChI is InChI=1S/C37H32O9S/c1-2-23-47-37-32(46-36(41)28-21-13-6-14-22-28)31(45-35(40)27-19-11-5-12-20-27)30(44-34(39)26-17-9-4-10-18-26)29(43-37)24-42-33(38)25-15-7-3-8-16-25/h2-22,29-32,37H,1,23-24H2/t29-,30+,31+,32-,37-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 652.72 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 169247052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).