methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C11H19FO8 — CID 90989901

IUPACmethyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(O)C(O)CO)C(C)C(O)C1F
InChIInChI=1S/C11H19FO8/c1-4-6(15)9(12)11(18,10(17)19-2)20-8(4)7(16)5(14)3-13/h4-9,13-16,18H,3H2,1-2H3
InChIKeyLXVVBWCDJXDPEL-UHFFFAOYSA-N
MW298.26 g/mol
LogP-2.70
Rot. Bonds4

About methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 90989901) has the molecular formula C11H19FO8 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID90989901
Molecular FormulaC11H19FO8
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(O)C(O)CO)C(C)C(O)C1F
InChIInChI=1S/C11H19FO8/c1-4-6(15)9(12)11(18,10(17)19-2)20-8(4)7(16)5(14)3-13/h4-9,13-16,18H,3H2,1-2H3
InChIKeyLXVVBWCDJXDPEL-UHFFFAOYSA-N
XLogP-2.70
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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
2,6-Anhydro-3-deoxy-3-fluoronononic acid
CID 5327010
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
GlyTouCan:G30309BB
CID 135070300
(2R,5R)-3-fluoro-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 135070485
(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14311862
(4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 129661367
Glucose acetate butyrate
CID 129720636
Glucoselactic acid
CID 141001139
GlyTouCan:G98586FP
CID 54571679
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 90989901) is methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is COC(=O)C1(O)OC(C(O)C(O)CO)C(C)C(O)C1F.
What is the InChIKey of methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is LXVVBWCDJXDPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO8/c1-4-6(15)9(12)11(18,10(17)19-2)20-8(4)7(16)5(14)3-13/h4-9,13-16,18H,3H2,1-2H3.
What are the key properties of methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 298.26 g/mol, XLogP of -2.70, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 90989901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).