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

C36H44O20 — CID 162932239

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

[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 162932239) has the molecular formula C36H44O20 and a molecular weight of 796.73 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• PubChem CID: 162932239
• Molecular Formula: C36H44O20
• Molecular Weight: 796.73 g/mol
• Exact Mass: 796.24
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@]2(COC(C)=O)O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C36H44O20/c1-17(39)48-15-23-29(52-32(46)19-9-5-3-6-10-19)28(45)30(53-34-27(44)26(43)24(41)21(13-37)50-34)35(51-23)56-36(16-49-18(2)40)31(25(42)22(14-38)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/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,34-,35+,36+/m0/s1
• InChIKey: DHHYXQWKYIOFAB-DZSIVKRSSA-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 [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (CID 162932239) is [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@H](O[C@@]2(COC(C)=O)O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.

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

The InChIKey is DHHYXQWKYIOFAB-DZSIVKRSSA-N. The full InChI is InChI=1S/C36H44O20/c1-17(39)48-15-23-29(52-32(46)19-9-5-3-6-10-19)28(45)30(53-34-27(44)26(43)24(41)21(13-37)50-34)35(51-23)56-36(16-49-18(2)40)31(25(42)22(14-38)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/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,34-,35+,36+/m0/s1.

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

[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5S)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 162932239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).