[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate

C9H12F2O5 — CID 134995578

IUPAC[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1C(F)F
InChIInChI=1S/C9H12F2O5/c1-4(12)15-6-3-14-8(9(10)11)7(6)16-5(2)13/h6-9H,3H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyYNXPYTBBPWKTBQ-BWZBUEFSSA-N
MW238.19 g/mol
LogP0.51
Rot. Bonds3

About [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate

[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate (PubChem CID 134995578) has the molecular formula C9H12F2O5 and a molecular weight of 238.19 g/mol. Its IUPAC name is [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate
PubChem CID134995578
Molecular FormulaC9H12F2O5
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1C(F)F
InChIInChI=1S/C9H12F2O5/c1-4(12)15-6-3-14-8(9(10)11)7(6)16-5(2)13/h6-9H,3H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyYNXPYTBBPWKTBQ-BWZBUEFSSA-N
XLogP0.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate (CID 134995578) is [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1C(F)F.
What is the InChIKey of [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate?
The InChIKey is YNXPYTBBPWKTBQ-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12F2O5/c1-4(12)15-6-3-14-8(9(10)11)7(6)16-5(2)13/h6-9H,3H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate?
[(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate has a molecular weight of 238.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-acetyloxy-5-(difluoromethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 134995578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).