2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C10H16F2O7 — CID 77455219

IUPAC2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC1C(O)C(F)C(F)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C10H16F2O7/c1-3-5(15)8(11)10(12,9(17)18)19-7(3)6(16)4(14)2-13/h3-8,13-16H,2H2,1H3,(H,17,18)
InChIKeyLRSOMEYNBDZHNJ-UHFFFAOYSA-N
MW286.23 g/mol
LogP-1.82
Rot. Bonds4

About 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 77455219) has the molecular formula C10H16F2O7 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID77455219
Molecular FormulaC10H16F2O7
Molecular Weight286.23 g/mol
Exact Mass286.09
IUPAC Name2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC1C(O)C(F)C(F)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C10H16F2O7/c1-3-5(15)8(11)10(12,9(17)18)19-7(3)6(16)4(14)2-13/h3-8,13-16H,2H2,1H3,(H,17,18)
InChIKeyLRSOMEYNBDZHNJ-UHFFFAOYSA-N
XLogP-1.82
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
2-Ethoxy-2-(oxan-3-yl)acetic acid
CID 116769100
Methyl 9-galactosylstearate
CID 53712177
Methyl 9-glucosylstearate
CID 53712178
Methyl 12-galactosylstearate
CID 53930915
Methyl 12-glucosylstearate
CID 53930916
(4S,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083948
(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083972
(4S,5R)-6-[(1S,2S)-2-fluoro-1,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083978
(4R,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028300
(4R,5R)-6-[(1S,2R)-2-fluoro-1,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028305

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 77455219) is 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC1C(O)C(F)C(F)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is LRSOMEYNBDZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O7/c1-3-5(15)8(11)10(12,9(17)18)19-7(3)6(16)4(14)2-13/h3-8,13-16H,2H2,1H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of -1.82, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 77455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).