methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate

C14H23FO7 — CID 91144611

IUPACmethyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(O)C2COC(C)(C)O2)C(C)CC1F
InChIInChI=1S/C14H23FO7/c1-7-5-9(15)14(18,12(17)19-4)22-11(7)10(16)8-6-20-13(2,3)21-8/h7-11,16,18H,5-6H2,1-4H3
InChIKeyLSMOFCIRZYLSND-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.12
Rot. Bonds3

About methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate

methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate (PubChem CID 91144611) has the molecular formula C14H23FO7 and a molecular weight of 322.33 g/mol. Its IUPAC name is methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
PubChem CID91144611
Molecular FormulaC14H23FO7
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Namemethyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(O)C2COC(C)(C)O2)C(C)CC1F
InChIInChI=1S/C14H23FO7/c1-7-5-9(15)14(18,12(17)19-4)22-11(7)10(16)8-6-20-13(2,3)21-8/h7-11,16,18H,5-6H2,1-4H3
InChIKeyLSMOFCIRZYLSND-UHFFFAOYSA-N
XLogP0.12
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
(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
(4R,5R)-6-[(1R,2S)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028308
methyl (2R,4S,5R)-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
CID 68152535
(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68152538
2,3-Difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 77455219
2,3-difluoro-4,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 89708802
Methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 90989901

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate (CID 91144611) is methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate is COC(=O)C1(O)OC(C(O)C2COC(C)(C)O2)C(C)CC1F.
What is the InChIKey of methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The InChIKey is LSMOFCIRZYLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO7/c1-7-5-9(15)14(18,12(17)19-4)22-11(7)10(16)8-6-20-13(2,3)21-8/h7-11,16,18H,5-6H2,1-4H3.
What are the key properties of methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate has a molecular weight of 322.33 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 91144611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).