[(3S,4R)-3-methyloxan-4-yl] acetate

C8H14O3 — CID 167259576

IUPAC[(3S,4R)-3-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCOC[C@@H]1C
InChIInChI=1S/C8H14O3/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyVDDCPOXKUNUIHN-POYBYMJQSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds1

About [(3S,4R)-3-methyloxan-4-yl] acetate

[(3S,4R)-3-methyloxan-4-yl] acetate (PubChem CID 167259576) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is [(3S,4R)-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3-methyloxan-4-yl] acetate
PubChem CID167259576
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name[(3S,4R)-3-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCOC[C@@H]1C
InChIInChI=1S/C8H14O3/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyVDDCPOXKUNUIHN-POYBYMJQSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-methyloxan-4-yl] 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 [(3S,4R)-3-methyloxan-4-yl] acetate?
The IUPAC name of [(3S,4R)-3-methyloxan-4-yl] acetate (CID 167259576) is [(3S,4R)-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R)-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R)-3-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1CCOC[C@@H]1C.
What is the InChIKey of [(3S,4R)-3-methyloxan-4-yl] acetate?
The InChIKey is VDDCPOXKUNUIHN-POYBYMJQSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of [(3S,4R)-3-methyloxan-4-yl] acetate?
[(3S,4R)-3-methyloxan-4-yl] acetate has a molecular weight of 158.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 167259576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).