methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C19H25F2NO10 — CID 91159713

IUPACmethyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)C(OCC#N)C1F
InChIInChI=1S/C19H25F2NO10/c1-9-14(16(31-12(4)25)13(30-11(3)24)8-29-10(2)23)32-19(21,18(26)27-5)17(20)15(9)28-7-6-22/h9,13-17H,7-8H2,1-5H3
InChIKeyLAVGNPQRULGEII-UHFFFAOYSA-N
MW465.40 g/mol
LogP0.53
Rot. Bonds9

About methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 91159713) has the molecular formula C19H25F2NO10 and a molecular weight of 465.40 g/mol. Its IUPAC name is methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID91159713
Molecular FormulaC19H25F2NO10
Molecular Weight465.40 g/mol
Exact Mass465.14
IUPAC Namemethyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)C(OCC#N)C1F
InChIInChI=1S/C19H25F2NO10/c1-9-14(16(31-12(4)25)13(30-11(3)24)8-29-10(2)23)32-19(21,18(26)27-5)17(20)15(9)28-7-6-22/h9,13-17H,7-8H2,1-5H3
InChIKeyLAVGNPQRULGEII-UHFFFAOYSA-N
XLogP0.53
TPSA147.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate with MolForge

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Related Compounds

Methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 90788373
Methyl 6-(2,3-diacetyloxy-1-methoxypropyl)-2,3-difluoro-5-methyloxane-2-carboxylate
CID 91162524
Methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
CID 91186734
Methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91193405
Methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91556836
Methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91589603
methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153188
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium
CID 58153211
methyl (2S,3S,4R,5S,6R)-4-acetyloxy-3-(cyanomethoxy)-2-hydroxy-5-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178421
methyl (2R,3S,4R,5S,6R)-2,4-diacetyloxy-3-(cyanomethoxy)-5-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178425
methyl (2R,4R,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 70793533

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 91159713) is methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)C1(F)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)C(OCC#N)C1F.
What is the InChIKey of methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is LAVGNPQRULGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO10/c1-9-14(16(31-12(4)25)13(30-11(3)24)8-29-10(2)23)32-19(21,18(26)27-5)17(20)15(9)28-7-6-22/h9,13-17H,7-8H2,1-5H3.
What are the key properties of methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 0.53, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 91159713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).