[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

C16H26O13 — CID 54413965

About [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (PubChem CID 54413965) has the molecular formula C16H26O13 and a molecular weight of 426.37 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• PubChem CID: 54413965
• Molecular Formula: C16H26O13
• Molecular Weight: 426.37 g/mol
• Exact Mass: 426.14
• IUPAC Name: [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H26O13/c1-6(19)25-5-16(14(26-7(2)20)11(22)9(4-18)28-16)29-15-13(24)12(23)10(21)8(3-17)27-15/h8-15,17-18,21-24H,3-5H2,1-2H3/t8-,9-,10-,11-,12+,13-,14+,15-,16+/m1/s1
• InChIKey: VWBHCOKDZBBOML-PHJMTHNFSA-N
• XLogP: -4.25
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.37
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (CID 54413965) is [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O.

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

The InChIKey is VWBHCOKDZBBOML-PHJMTHNFSA-N. The full InChI is InChI=1S/C16H26O13/c1-6(19)25-5-16(14(26-7(2)20)11(22)9(4-18)28-16)29-15-13(24)12(23)10(21)8(3-17)27-15/h8-15,17-18,21-24H,3-5H2,1-2H3/t8-,9-,10-,11-,12+,13-,14+,15-,16+/m1/s1.

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

[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 426.37 g/mol, XLogP of -4.25, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 54413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).