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

C8H14O7 — CID 14859670

IUPAC[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C8H14O7/c1-3(10)14-7-6(12)5(11)4(2-9)15-8(7)13/h4-9,11-13H,2H2,1H3/t4-,5-,6+,7-,8+/m1/s1
InChIKeyANUMJPWPBOXOQE-CBQIKETKSA-N
MW222.19 g/mol
LogP-2.65
Rot. Bonds2

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

[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 14859670) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID14859670
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C8H14O7/c1-3(10)14-7-6(12)5(11)4(2-9)15-8(7)13/h4-9,11-13H,2H2,1H3/t4-,5-,6+,7-,8+/m1/s1
InChIKeyANUMJPWPBOXOQE-CBQIKETKSA-N
XLogP-2.65
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 14859670) is [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is ANUMJPWPBOXOQE-CBQIKETKSA-N. The full InChI is InChI=1S/C8H14O7/c1-3(10)14-7-6(12)5(11)4(2-9)15-8(7)13/h4-9,11-13H,2H2,1H3/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 222.19 g/mol, XLogP of -2.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 14859670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).