1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone

C7H12O3 — CID 11252078

IUPAC1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1COC(O)[C@@H]1C
InChIInChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1
InChIKeyCLYSZQBIUYRLNX-WETFRILZSA-N
MW144.17 g/mol
LogP0.18
Rot. Bonds1

About 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone

1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone (PubChem CID 11252078) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone
PubChem CID11252078
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1COC(O)[C@@H]1C
InChIInChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1
InChIKeyCLYSZQBIUYRLNX-WETFRILZSA-N
XLogP0.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone (CID 11252078) is 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone is CC(=O)[C@@H]1COC(O)[C@@H]1C.
What is the InChIKey of 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone?
The InChIKey is CLYSZQBIUYRLNX-WETFRILZSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1.
What are the key properties of 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone?
1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone has a molecular weight of 144.17 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethanone is sourced from PubChem (CID 11252078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).