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

C12H21FO6 — CID 158911537

IUPAC3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC1C(C)C(F)C(C)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H21FO6/c1-5-6(2)10(13)12(3,11(17)18)19-9(5)8(16)7(15)4-14/h5-10,14-16H,4H2,1-3H3,(H,17,18)/t5?,6?,7-,8-,9?,10?,12?/m1/s1
InChIKeyJGSDNPAODNZXIZ-WJUJJDMWSA-N
MW280.29 g/mol
LogP-0.45
Rot. Bonds4

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

3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 158911537) has the molecular formula C12H21FO6 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID158911537
Molecular FormulaC12H21FO6
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC1C(C)C(F)C(C)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H21FO6/c1-5-6(2)10(13)12(3,11(17)18)19-9(5)8(16)7(15)4-14/h5-10,14-16H,4H2,1-3H3,(H,17,18)/t5?,6?,7-,8-,9?,10?,12?/m1/s1
InChIKeyJGSDNPAODNZXIZ-WJUJJDMWSA-N
XLogP-0.45
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 158911536
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658
3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91253229
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
CID 161422535
2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59148848
ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride
CID 161057559
(2S,3R,4R,6R)-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 11207944
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 157392600
4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158770654

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 158911537) is 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC1C(C)C(F)C(C)(C(=O)O)OC1[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is JGSDNPAODNZXIZ-WJUJJDMWSA-N. The full InChI is InChI=1S/C12H21FO6/c1-5-6(2)10(13)12(3,11(17)18)19-9(5)8(16)7(15)4-14/h5-10,14-16H,4H2,1-3H3,(H,17,18)/t5?,6?,7-,8-,9?,10?,12?/m1/s1.
What are the key properties of 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 280.29 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 158911537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).