1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one

C14H18F2O9 — CID 69228232

IUPAC1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C1(F)F
InChIInChI=1S/C14H18F2O9/c1-5(17)9(21)10-13(15,16)11(22,6(2)18)12(23,7(3)19)14(24,25-10)8(4)20/h9-10,21-24H,1-4H3/t9?,10-,11-,12-,14+/m1/s1
InChIKeyLVYRBYAJLRIGJC-RTSDYYBLSA-N
MW368.29 g/mol
LogP-2.11
Rot. Bonds5

About 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one

1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 69228232) has the molecular formula C14H18F2O9 and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one
PubChem CID69228232
Molecular FormulaC14H18F2O9
Molecular Weight368.29 g/mol
Exact Mass368.09
IUPAC Name1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C1(F)F
InChIInChI=1S/C14H18F2O9/c1-5(17)9(21)10-13(15,16)11(22,6(2)18)12(23,7(3)19)14(24,25-10)8(4)20/h9-10,21-24H,1-4H3/t9?,10-,11-,12-,14+/m1/s1
InChIKeyLVYRBYAJLRIGJC-RTSDYYBLSA-N
XLogP-2.11
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one (CID 69228232) is 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1O[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C1(F)F.
What is the InChIKey of 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is LVYRBYAJLRIGJC-RTSDYYBLSA-N. The full InChI is InChI=1S/C14H18F2O9/c1-5(17)9(21)10-13(15,16)11(22,6(2)18)12(23,7(3)19)14(24,25-10)8(4)20/h9-10,21-24H,1-4H3/t9?,10-,11-,12-,14+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 368.29 g/mol, XLogP of -2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2R,4S,5S,6R)-4,5,6-triacetyl-3,3-difluoro-4,5,6-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 69228232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).