[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C14H19FO10 — CID 91470236

IUPAC[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@]1(F)O[C@H](CO)[C@@H](O)[C@@](O)(C(C)=O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H19FO10/c1-6(17)12(22)11(21)10(5-16)25-14(15,24-9(4)20)13(12,7(2)18)23-8(3)19/h10-11,16,21-22H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyXTTSUSOMRHNTTG-PEBLQZBPSA-N
MW366.29 g/mol
LogP-1.86
Rot. Bonds5

About [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 91470236) has the molecular formula C14H19FO10 and a molecular weight of 366.29 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID91470236
Molecular FormulaC14H19FO10
Molecular Weight366.29 g/mol
Exact Mass366.10
IUPAC Name[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@]1(F)O[C@H](CO)[C@@H](O)[C@@](O)(C(C)=O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H19FO10/c1-6(17)12(22)11(21)10(5-16)25-14(15,24-9(4)20)13(12,7(2)18)23-8(3)19/h10-11,16,21-22H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyXTTSUSOMRHNTTG-PEBLQZBPSA-N
XLogP-1.86
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 91470236) is [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@]1(F)O[C@H](CO)[C@@H](O)[C@@](O)(C(C)=O)[C@@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is XTTSUSOMRHNTTG-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H19FO10/c1-6(17)12(22)11(21)10(5-16)25-14(15,24-9(4)20)13(12,7(2)18)23-8(3)19/h10-11,16,21-22H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 366.29 g/mol, XLogP of -1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 91470236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).