1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone

C12H17FO7 — CID 57074984

IUPAC1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)O[C@H](C)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1F
InChIInChI=1S/C12H17FO7/c1-5(14)10(17)8(4)20-12(19,7(3)16)9(13)11(10,18)6(2)15/h8-9,17-19H,1-4H3/t8-,9-,10+,11-,12+/m1/s1
InChIKeyBGRIRZVXKQRTFZ-ZIQFBCGOSA-N
MW292.26 g/mol
LogP-1.34
Rot. Bonds3

About 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone

1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone (PubChem CID 57074984) has the molecular formula C12H17FO7 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone
PubChem CID57074984
Molecular FormulaC12H17FO7
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)O[C@H](C)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1F
InChIInChI=1S/C12H17FO7/c1-5(14)10(17)8(4)20-12(19,7(3)16)9(13)11(10,18)6(2)15/h8-9,17-19H,1-4H3/t8-,9-,10+,11-,12+/m1/s1
InChIKeyBGRIRZVXKQRTFZ-ZIQFBCGOSA-N
XLogP-1.34
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone (CID 57074984) is 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone is CC(=O)[C@]1(O)O[C@H](C)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1F.
What is the InChIKey of 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone?
The InChIKey is BGRIRZVXKQRTFZ-ZIQFBCGOSA-N. The full InChI is InChI=1S/C12H17FO7/c1-5(14)10(17)8(4)20-12(19,7(3)16)9(13)11(10,18)6(2)15/h8-9,17-19H,1-4H3/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone?
1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone has a molecular weight of 292.26 g/mol, XLogP of -1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R,6S)-4,6-diacetyl-5-fluoro-3,4,6-trihydroxy-2-methyloxan-3-yl]ethanone is sourced from PubChem (CID 57074984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).