[(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

C22H32O16 — CID 118509016

About [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

[(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (PubChem CID 118509016) has the molecular formula C22H32O16 and a molecular weight of 552.48 g/mol. Its IUPAC name is [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• PubChem CID: 118509016
• Molecular Formula: C22H32O16
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.17
• IUPAC Name: [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@H](O)C2O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H32O16/c1-9(24)31-6-14-16(29)20(30)22(8-23,37-14)38-21-19(35-13(5)28)18(34-12(4)27)17(33-11(3)26)15(36-21)7-32-10(2)25/h14-21,23,29-30H,6-8H2,1-5H3/t14-,15?,16+,17-,18+,19?,20?,21-,22+/m1/s1
• InChIKey: PGMHVDKIHHKUOY-SQIBXNDFSA-N
• XLogP: -2.54
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (CID 118509016) is [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@H](O)C2O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The InChIKey is PGMHVDKIHHKUOY-SQIBXNDFSA-N. The full InChI is InChI=1S/C22H32O16/c1-9(24)31-6-14-16(29)20(30)22(8-23,37-14)38-21-19(35-13(5)28)18(34-12(4)27)17(33-11(3)26)15(36-21)7-32-10(2)25/h14-21,23,29-30H,6-8H2,1-5H3/t14-,15?,16+,17-,18+,19?,20?,21-,22+/m1/s1.

What are the key properties of [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

[(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 552.48 g/mol, XLogP of -2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 118509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).