3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C13H21FO8 — CID 148607371

IUPAC3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)CC1C(O)C(F)C(C)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H21FO8/c1-5(16)3-6-8(18)11(14)13(2,12(20)21)22-10(6)9(19)7(17)4-15/h6-11,15,17-19H,3-4H2,1-2H3,(H,20,21)/t6?,7-,8?,9-,10?,11?,13?/m1/s1
InChIKeyNDRSNHFPOGQHER-ZUDSOIIFSA-N
MW324.30 g/mol
LogP-1.76
Rot. Bonds6

About 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 148607371) has the molecular formula C13H21FO8 and a molecular weight of 324.30 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID148607371
Molecular FormulaC13H21FO8
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)CC1C(O)C(F)C(C)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H21FO8/c1-5(16)3-6-8(18)11(14)13(2,12(20)21)22-10(6)9(19)7(17)4-15/h6-11,15,17-19H,3-4H2,1-2H3,(H,20,21)/t6?,7-,8?,9-,10?,11?,13?/m1/s1
InChIKeyNDRSNHFPOGQHER-ZUDSOIIFSA-N
XLogP-1.76
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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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
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Glucopyranosyl-arabinonic acid
CID 21099559
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
CID 54265525
2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 66748198
Galactosylgluconic acid
CID 66793908
4-[beta-d-Galactopyranosyl]-d-fructose
CID 68808060
Mannosylglyceric acid
CID 118611028
Glucose lactate lactate
CID 129630329
Glucose pyruvate lactate
CID 129642369
2-ss-D-Glucuronosyl-D-glucuronsaure
CID 129642561
4-Glucosylgluconic acid
CID 129675623

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 148607371) is 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)CC1C(O)C(F)C(C)(C(=O)O)OC1[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is NDRSNHFPOGQHER-ZUDSOIIFSA-N. The full InChI is InChI=1S/C13H21FO8/c1-5(16)3-6-8(18)11(14)13(2,12(20)21)22-10(6)9(19)7(17)4-15/h6-11,15,17-19H,3-4H2,1-2H3,(H,20,21)/t6?,7-,8?,9-,10?,11?,13?/m1/s1.
What are the key properties of 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of -1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 148607371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).