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

C12H20FO6- — CID 158911536

IUPAC3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
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)/p-1/t5?,6?,7-,8-,9?,10?,12?/m1/s1
InChIKeyJGSDNPAODNZXIZ-WJUJJDMWSA-M
MW279.28 g/mol
LogP-1.78
Rot. Bonds4

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

3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 158911536) has the molecular formula C12H20FO6- and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID158911536
Molecular FormulaC12H20FO6-
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
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)/p-1/t5?,6?,7-,8-,9?,10?,12?/m1/s1
InChIKeyJGSDNPAODNZXIZ-WJUJJDMWSA-M
XLogP-1.78
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 158911536) is 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for 3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate 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-carboxylate?
The InChIKey is JGSDNPAODNZXIZ-WJUJJDMWSA-M. 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)/p-1/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-carboxylate?
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 279.28 g/mol, XLogP of -1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-carboxylate is sourced from PubChem (CID 158911536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).