[(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate

C10H12O5 — CID 170990839

IUPAC[(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1coc(CO)cc1=O
InChIInChI=1S/C10H12O5/c1-6(15-7(2)12)9-5-14-8(4-11)3-10(9)13/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
InChIKeyIBJVTULVHWGKQT-LURJTMIESA-N
MW212.20 g/mol
LogP0.76
Rot. Bonds3

About [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate

[(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate (PubChem CID 170990839) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate
PubChem CID170990839
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1coc(CO)cc1=O
InChIInChI=1S/C10H12O5/c1-6(15-7(2)12)9-5-14-8(4-11)3-10(9)13/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
InChIKeyIBJVTULVHWGKQT-LURJTMIESA-N
XLogP0.76
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate (CID 170990839) is [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)c1coc(CO)cc1=O.
What is the InChIKey of [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate?
The InChIKey is IBJVTULVHWGKQT-LURJTMIESA-N. The full InChI is InChI=1S/C10H12O5/c1-6(15-7(2)12)9-5-14-8(4-11)3-10(9)13/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1.
What are the key properties of [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate?
[(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate has a molecular weight of 212.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethyl] acetate is sourced from PubChem (CID 170990839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).