[(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate

C11H19FO3 — CID 122532631

IUPAC[(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](F)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H19FO3/c1-6-7(2)10(5-14-9(4)13)15-11(12)8(6)3/h6-8,10-11H,5H2,1-4H3/t6-,7-,8?,10?,11+/m0/s1
InChIKeyBYOILOJMNSWIKD-NJHFLUBISA-N
MW218.27 g/mol
LogP2.15
Rot. Bonds2

About [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 122532631) has the molecular formula C11H19FO3 and a molecular weight of 218.27 g/mol. Its IUPAC name is [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID122532631
Molecular FormulaC11H19FO3
Molecular Weight218.27 g/mol
Exact Mass218.13
IUPAC Name[(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](F)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H19FO3/c1-6-7(2)10(5-14-9(4)13)15-11(12)8(6)3/h6-8,10-11H,5H2,1-4H3/t6-,7-,8?,10?,11+/m0/s1
InChIKeyBYOILOJMNSWIKD-NJHFLUBISA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 122532631) is [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](F)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is BYOILOJMNSWIKD-NJHFLUBISA-N. The full InChI is InChI=1S/C11H19FO3/c1-6-7(2)10(5-14-9(4)13)15-11(12)8(6)3/h6-8,10-11H,5H2,1-4H3/t6-,7-,8?,10?,11+/m0/s1.
What are the key properties of [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 218.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-fluoro-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 122532631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).