[2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate

C13H18O6 — CID 143642806

IUPAC[2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CC[C@H]2OC[C@@]2(OC(C)=O)C1
InChIInChI=1S/C13H18O6/c1-8(14)17-6-11(16)10-3-4-12-13(5-10,7-18-12)19-9(2)15/h10,12H,3-7H2,1-2H3/t10?,12-,13+/m1/s1
InChIKeyIVHGUXWVBOSFCO-SOYIIFOFSA-N
MW270.28 g/mol
LogP0.62
Rot. Bonds4

About [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate

[2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate (PubChem CID 143642806) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate
PubChem CID143642806
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CC[C@H]2OC[C@@]2(OC(C)=O)C1
InChIInChI=1S/C13H18O6/c1-8(14)17-6-11(16)10-3-4-12-13(5-10,7-18-12)19-9(2)15/h10,12H,3-7H2,1-2H3/t10?,12-,13+/m1/s1
InChIKeyIVHGUXWVBOSFCO-SOYIIFOFSA-N
XLogP0.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] 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 [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate (CID 143642806) is [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CC[C@H]2OC[C@@]2(OC(C)=O)C1.
What is the InChIKey of [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate?
The InChIKey is IVHGUXWVBOSFCO-SOYIIFOFSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(14)17-6-11(16)10-3-4-12-13(5-10,7-18-12)19-9(2)15/h10,12H,3-7H2,1-2H3/t10?,12-,13+/m1/s1.
What are the key properties of [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate?
[2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate has a molecular weight of 270.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,6R)-1-acetyloxy-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 143642806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).