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

C11H18F2O7 — CID 91583780

IUPACmethyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C(O)C(O)CO)C(C)C(O)C1F
InChIInChI=1S/C11H18F2O7/c1-4-6(16)9(12)11(13,10(18)19-2)20-8(4)7(17)5(15)3-14/h4-9,14-17H,3H2,1-2H3
InChIKeyVIMMTLIKHAQBHZ-UHFFFAOYSA-N
MW300.25 g/mol
LogP-1.73
Rot. Bonds4

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

methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 91583780) has the molecular formula C11H18F2O7 and a molecular weight of 300.25 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID91583780
Molecular FormulaC11H18F2O7
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Namemethyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C(O)C(O)CO)C(C)C(O)C1F
InChIInChI=1S/C11H18F2O7/c1-4-6(16)9(12)11(13,10(18)19-2)20-8(4)7(17)5(15)3-14/h4-9,14-17H,3H2,1-2H3
InChIKeyVIMMTLIKHAQBHZ-UHFFFAOYSA-N
XLogP-1.73
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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 methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 91583780) is methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is COC(=O)C1(F)OC(C(O)C(O)CO)C(C)C(O)C1F.
What is the InChIKey of methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is VIMMTLIKHAQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O7/c1-4-6(16)9(12)11(13,10(18)19-2)20-8(4)7(17)5(15)3-14/h4-9,14-17H,3H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 300.25 g/mol, XLogP of -1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 91583780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).