[(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

C16H26O13 — CID 156614222

About [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 156614222) has the molecular formula C16H26O13 and a molecular weight of 426.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 156614222
• Molecular Formula: C16H26O13
• Molecular Weight: 426.37 g/mol
• Exact Mass: 426.14
• IUPAC Name: [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H26O13/c1-6(19)25-4-9-13(26-7(2)20)11(22)12(23)15(27-9)29-16(5-18)14(24)10(21)8(3-17)28-16/h8-15,17-18,21-24H,3-5H2,1-2H3/t8-,9-,10-,11-,12-,13-,14+,15?,16?/m1/s1
• InChIKey: GXZIMSHLHRYANN-LELQEVDOSA-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 [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 156614222) is [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is GXZIMSHLHRYANN-LELQEVDOSA-N. The full InChI is InChI=1S/C16H26O13/c1-6(19)25-4-9-13(26-7(2)20)11(22)12(23)15(27-9)29-16(5-18)14(24)10(21)8(3-17)28-16/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 [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-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 [(2R,3S,4R,5R)-3-acetyloxy-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 156614222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).