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

C12H18F2O5 — CID 118300196

IUPAC[(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@@]1(C(F)F)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H18F2O5/c1-5-12(11(13)14)6(2)9(17-7(3)15)10(19-12)18-8(4)16/h6,9-11H,5H2,1-4H3/t6-,9+,10?,12+/m0/s1
InChIKeyMLLSJOHYGBJDGX-HFOWLDKNSA-N
MW280.27 g/mol
LogP1.89
Rot. Bonds4

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

[(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 118300196) has the molecular formula C12H18F2O5 and a molecular weight of 280.27 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID118300196
Molecular FormulaC12H18F2O5
Molecular Weight280.27 g/mol
Exact Mass280.11
IUPAC Name[(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@@]1(C(F)F)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H18F2O5/c1-5-12(11(13)14)6(2)9(17-7(3)15)10(19-12)18-8(4)16/h6,9-11H,5H2,1-4H3/t6-,9+,10?,12+/m0/s1
InChIKeyMLLSJOHYGBJDGX-HFOWLDKNSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 118300196) is [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@@]1(C(F)F)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is MLLSJOHYGBJDGX-HFOWLDKNSA-N. The full InChI is InChI=1S/C12H18F2O5/c1-5-12(11(13)14)6(2)9(17-7(3)15)10(19-12)18-8(4)16/h6,9-11H,5H2,1-4H3/t6-,9+,10?,12+/m0/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 280.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-5-(difluoromethyl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 118300196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).