1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one

C12H17FO7 — CID 123432154

IUPAC1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one
SMILESCC(=O)[C@]1(O)CO[C@H](C(=O)C(C)O)[C@H](F)[C@@]1(O)C(C)=O
InChIInChI=1S/C12H17FO7/c1-5(14)8(17)9-10(13)12(19,7(3)16)11(18,4-20-9)6(2)15/h5,9-10,14,18-19H,4H2,1-3H3/t5?,9-,10+,11-,12+/m1/s1
InChIKeyFYAMYFUPPDCHBL-GEMLDJCESA-N
MW292.26 g/mol
LogP-1.69
Rot. Bonds4

About 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one

1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one (PubChem CID 123432154) has the molecular formula C12H17FO7 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one
PubChem CID123432154
Molecular FormulaC12H17FO7
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one
SMILESCC(=O)[C@]1(O)CO[C@H](C(=O)C(C)O)[C@H](F)[C@@]1(O)C(C)=O
InChIInChI=1S/C12H17FO7/c1-5(14)8(17)9-10(13)12(19,7(3)16)11(18,4-20-9)6(2)15/h5,9-10,14,18-19H,4H2,1-3H3/t5?,9-,10+,11-,12+/m1/s1
InChIKeyFYAMYFUPPDCHBL-GEMLDJCESA-N
XLogP-1.69
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one (CID 123432154) is 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one is CC(=O)[C@]1(O)CO[C@H](C(=O)C(C)O)[C@H](F)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is FYAMYFUPPDCHBL-GEMLDJCESA-N. The full InChI is InChI=1S/C12H17FO7/c1-5(14)8(17)9-10(13)12(19,7(3)16)11(18,4-20-9)6(2)15/h5,9-10,14,18-19H,4H2,1-3H3/t5?,9-,10+,11-,12+/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one?
1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 292.26 g/mol, XLogP of -1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5S)-4,5-diacetyl-3-fluoro-4,5-dihydroxyoxan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 123432154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).