[(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate

C14H18F2O9 — CID 90672364

IUPAC[(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18F2O9/c1-5(17)21-9-10(22-6(2)18)12(23-7(3)19)14(24-8(4)20)25-11(9)13(15)16/h9-14H,1-4H3/t9-,10+,11+,12-,14+/m0/s1
InChIKeyGDIZITBKFZOIOJ-ILOGHGLZSA-N
MW368.29 g/mol
LogP0.33
Rot. Bonds5

About [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate

[(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate (PubChem CID 90672364) has the molecular formula C14H18F2O9 and a molecular weight of 368.29 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate
PubChem CID90672364
Molecular FormulaC14H18F2O9
Molecular Weight368.29 g/mol
Exact Mass368.09
IUPAC Name[(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18F2O9/c1-5(17)21-9-10(22-6(2)18)12(23-7(3)19)14(24-8(4)20)25-11(9)13(15)16/h9-14H,1-4H3/t9-,10+,11+,12-,14+/m0/s1
InChIKeyGDIZITBKFZOIOJ-ILOGHGLZSA-N
XLogP0.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-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 [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate (CID 90672364) is [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate?
The InChIKey is GDIZITBKFZOIOJ-ILOGHGLZSA-N. The full InChI is InChI=1S/C14H18F2O9/c1-5(17)21-9-10(22-6(2)18)12(23-7(3)19)14(24-8(4)20)25-11(9)13(15)16/h9-14H,1-4H3/t9-,10+,11+,12-,14+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate?
[(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate has a molecular weight of 368.29 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-2,3,5-triacetyloxy-6-(difluoromethyl)oxan-4-yl] acetate is sourced from PubChem (CID 90672364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).