[6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

C36H44O20 — CID 85193993

About [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

[6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 85193993) has the molecular formula C36H44O20 and a molecular weight of 796.73 g/mol. Its IUPAC name is [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 85193993
• Molecular Formula: C36H44O20
• Molecular Weight: 796.73 g/mol
• Exact Mass: 796.24
• IUPAC Name: [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES: CC(=O)OCC1OC(OC2C(OC3(COC(C)=O)OC(CO)C(O)C3OC(=O)c3ccccc3)OC(CO)C(OC(=O)c3ccccc3)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C36H44O20/c1-17(39)48-15-23-24(41)26(43)27(44)34(51-23)53-30-28(45)29(52-32(46)19-9-5-3-6-10-19)22(14-38)50-35(30)56-36(16-49-18(2)40)31(25(42)21(13-37)55-36)54-33(47)20-11-7-4-8-12-20/h3-12,21-31,34-35,37-38,41-45H,13-16H2,1-2H3
• InChIKey: AJQAKIHZLZOMSV-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 292.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.73
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 85193993) is [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is CC(=O)OCC1OC(OC2C(OC3(COC(C)=O)OC(CO)C(O)C3OC(=O)c3ccccc3)OC(CO)C(OC(=O)c3ccccc3)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is AJQAKIHZLZOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O20/c1-17(39)48-15-23-24(41)26(43)27(44)34(51-23)53-30-28(45)29(52-32(46)19-9-5-3-6-10-19)22(14-38)50-35(30)56-36(16-49-18(2)40)31(25(42)21(13-37)55-36)54-33(47)20-11-7-4-8-12-20/h3-12,21-31,34-35,37-38,41-45H,13-16H2,1-2H3.

What are the key properties of [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

[6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 796.73 g/mol, XLogP of -2.70, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 85193993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).