[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

C7H12O5 — CID 21336534

IUPAC[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)CO[C@@H]1CO
InChIInChI=1S/C7H12O5/c1-4(9)12-7-5(10)3-11-6(7)2-8/h5-8,10H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyXHVRDZZIKTWCJP-FSDSQADBSA-N
MW176.17 g/mol
LogP-1.33
Rot. Bonds2

About [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 21336534) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID21336534
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)CO[C@@H]1CO
InChIInChI=1S/C7H12O5/c1-4(9)12-7-5(10)3-11-6(7)2-8/h5-8,10H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyXHVRDZZIKTWCJP-FSDSQADBSA-N
XLogP-1.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 21336534) is [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)CO[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is XHVRDZZIKTWCJP-FSDSQADBSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(9)12-7-5(10)3-11-6(7)2-8/h5-8,10H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 176.17 g/mol, XLogP of -1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 21336534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).