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

C12H17FO7 — CID 18661011

IUPAC[(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C12H17FO7/c1-5-10(18-6(2)14)11(19-7(3)15)9(13)12(17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9-,10+,11-,12?/m0/s1
InChIKeyQFVJLBVULJFLKN-VLCHEQJQSA-N
MW292.26 g/mol
LogP0.50
Rot. Bonds3

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

[(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate (PubChem CID 18661011) has the molecular formula C12H17FO7 and a molecular weight of 292.26 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate
PubChem CID18661011
Molecular FormulaC12H17FO7
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name[(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C12H17FO7/c1-5-10(18-6(2)14)11(19-7(3)15)9(13)12(17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9-,10+,11-,12?/m0/s1
InChIKeyQFVJLBVULJFLKN-VLCHEQJQSA-N
XLogP0.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate (CID 18661011) is [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate is CC(=O)OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate?
The InChIKey is QFVJLBVULJFLKN-VLCHEQJQSA-N. The full InChI is InChI=1S/C12H17FO7/c1-5-10(18-6(2)14)11(19-7(3)15)9(13)12(17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9-,10+,11-,12?/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate has a molecular weight of 292.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4,6-diacetyloxy-5-fluoro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 18661011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).