2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid

C8H12F2O5 — CID 91062983

IUPAC2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid
SMILESCC1C(CO)OC(F)(C(=O)O)C(F)C1O
InChIInChI=1S/C8H12F2O5/c1-3-4(2-11)15-8(10,7(13)14)6(9)5(3)12/h3-6,11-12H,2H2,1H3,(H,13,14)
InChIKeyATYWCJWZGDCUEB-UHFFFAOYSA-N
MW226.17 g/mol
LogP-0.54
Rot. Bonds2

About 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid

2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid (PubChem CID 91062983) has the molecular formula C8H12F2O5 and a molecular weight of 226.17 g/mol. Its IUPAC name is 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid
PubChem CID91062983
Molecular FormulaC8H12F2O5
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid
SMILESCC1C(CO)OC(F)(C(=O)O)C(F)C1O
InChIInChI=1S/C8H12F2O5/c1-3-4(2-11)15-8(10,7(13)14)6(9)5(3)12/h3-6,11-12H,2H2,1H3,(H,13,14)
InChIKeyATYWCJWZGDCUEB-UHFFFAOYSA-N
XLogP-0.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid?
The IUPAC name of 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid (CID 91062983) is 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid is CC1C(CO)OC(F)(C(=O)O)C(F)C1O.
What is the InChIKey of 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid?
The InChIKey is ATYWCJWZGDCUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O5/c1-3-4(2-11)15-8(10,7(13)14)6(9)5(3)12/h3-6,11-12H,2H2,1H3,(H,13,14).
What are the key properties of 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid?
2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid has a molecular weight of 226.17 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91062983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).