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

C11H14F2O7 — CID 69422638

IUPAC1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1OC(O)(C(C)=O)C(F)(F)[C@@]1(O)C(C)=O
InChIInChI=1S/C11H14F2O7/c1-4(14)7(17)8-9(18,5(2)15)11(12,13)10(19,20-8)6(3)16/h7-8,17-19H,1-3H3/t7?,8-,9-,10?/m1/s1
InChIKeyJFWKJSHZWPZELM-DSAQSWLYSA-N
MW296.22 g/mol
LogP-1.43
Rot. Bonds4

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

1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one (PubChem CID 69422638) has the molecular formula C11H14F2O7 and a molecular weight of 296.22 g/mol. Its IUPAC name is 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
PubChem CID69422638
Molecular FormulaC11H14F2O7
Molecular Weight296.22 g/mol
Exact Mass296.07
IUPAC Name1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1OC(O)(C(C)=O)C(F)(F)[C@@]1(O)C(C)=O
InChIInChI=1S/C11H14F2O7/c1-4(14)7(17)8-9(18,5(2)15)11(12,13)10(19,20-8)6(3)16/h7-8,17-19H,1-3H3/t7?,8-,9-,10?/m1/s1
InChIKeyJFWKJSHZWPZELM-DSAQSWLYSA-N
XLogP-1.43
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one (CID 69422638) is 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one is CC(=O)C(O)[C@H]1OC(O)(C(C)=O)C(F)(F)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is JFWKJSHZWPZELM-DSAQSWLYSA-N. The full InChI is InChI=1S/C11H14F2O7/c1-4(14)7(17)8-9(18,5(2)15)11(12,13)10(19,20-8)6(3)16/h7-8,17-19H,1-3H3/t7?,8-,9-,10?/m1/s1.
What are the key properties of 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 296.22 g/mol, XLogP of -1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 69422638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).