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

C12H18F2O5 — CID 70451079

IUPAC[(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C(F)F)[C@@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18F2O5/c1-5-6(2)10(17-7(3)15)12(18-8(4)16)19-9(5)11(13)14/h5-6,9-12H,1-4H3/t5-,6+,9+,10-,12?/m0/s1
InChIKeyLTQMHMOFAPOWHA-RNWAPSCMSA-N
MW280.27 g/mol
LogP1.74
Rot. Bonds3

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

[(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate (PubChem CID 70451079) has the molecular formula C12H18F2O5 and a molecular weight of 280.27 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate
PubChem CID70451079
Molecular FormulaC12H18F2O5
Molecular Weight280.27 g/mol
Exact Mass280.11
IUPAC Name[(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C(F)F)[C@@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18F2O5/c1-5-6(2)10(17-7(3)15)12(18-8(4)16)19-9(5)11(13)14/h5-6,9-12H,1-4H3/t5-,6+,9+,10-,12?/m0/s1
InChIKeyLTQMHMOFAPOWHA-RNWAPSCMSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate (CID 70451079) is [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1O[C@@H](C(F)F)[C@@H](C)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is LTQMHMOFAPOWHA-RNWAPSCMSA-N. The full InChI is InChI=1S/C12H18F2O5/c1-5-6(2)10(17-7(3)15)12(18-8(4)16)19-9(5)11(13)14/h5-6,9-12H,1-4H3/t5-,6+,9+,10-,12?/m0/s1.
What are the key properties of [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
[(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 280.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-2-acetyloxy-6-(difluoromethyl)-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 70451079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).