[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate

C12H19FO5 — CID 90441566

IUPAC[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
SMILESCCC1O[C@H](OC(C)=O)[C@@H](F)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H19FO5/c1-5-9-6(2)11(16-7(3)14)10(13)12(18-9)17-8(4)15/h6,9-12H,5H2,1-4H3/t6-,9?,10+,11+,12+/m1/s1
InChIKeyZLDRHBGHYYLUGC-PTECVTBSSA-N
MW262.28 g/mol
LogP1.59
Rot. Bonds3

About [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate

[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate (PubChem CID 90441566) has the molecular formula C12H19FO5 and a molecular weight of 262.28 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
PubChem CID90441566
Molecular FormulaC12H19FO5
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Name[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
SMILESCCC1O[C@H](OC(C)=O)[C@@H](F)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H19FO5/c1-5-9-6(2)11(16-7(3)14)10(13)12(18-9)17-8(4)15/h6,9-12H,5H2,1-4H3/t6-,9?,10+,11+,12+/m1/s1
InChIKeyZLDRHBGHYYLUGC-PTECVTBSSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate (CID 90441566) is [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate is CCC1O[C@H](OC(C)=O)[C@@H](F)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate?
The InChIKey is ZLDRHBGHYYLUGC-PTECVTBSSA-N. The full InChI is InChI=1S/C12H19FO5/c1-5-9-6(2)11(16-7(3)14)10(13)12(18-9)17-8(4)15/h6,9-12H,5H2,1-4H3/t6-,9?,10+,11+,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate?
[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate has a molecular weight of 262.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 90441566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).