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

C19H26F2O11 — CID 91193405

IUPACmethyl 4-acetyloxy-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(OC(C)=O)C1F
InChIInChI=1S/C19H26F2O11/c1-8-14(16(31-12(5)25)13(29-10(3)23)7-28-9(2)22)32-19(21,18(26)27-6)17(20)15(8)30-11(4)24/h8,13-17H,7H2,1-6H3
InChIKeyNXZDRTCCHMHWKS-UHFFFAOYSA-N
MW468.40 g/mol
LogP0.56
Rot. Bonds8

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

methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 91193405) has the molecular formula C19H26F2O11 and a molecular weight of 468.40 g/mol. Its IUPAC name is methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID91193405
Molecular FormulaC19H26F2O11
Molecular Weight468.40 g/mol
Exact Mass468.14
IUPAC Namemethyl 4-acetyloxy-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(OC(C)=O)C1F
InChIInChI=1S/C19H26F2O11/c1-8-14(16(31-12(5)25)13(29-10(3)23)7-28-9(2)22)32-19(21,18(26)27-6)17(20)15(8)30-11(4)24/h8,13-17H,7H2,1-6H3
InChIKeyNXZDRTCCHMHWKS-UHFFFAOYSA-N
XLogP0.56
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate
CID 89473167
Methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 90788373
Methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 90989901
Methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91159713
Methyl 6-(2,3-diacetyloxy-1-methoxypropyl)-2,3-difluoro-5-methyloxane-2-carboxylate
CID 91162524
3-Fluoro-2,4-dihydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91232282
Methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91556836
Methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 91583780
Methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91589603
(2R,4S)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 117713937

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 91193405) is methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-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(OC(C)=O)C1F.
What is the InChIKey of methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is NXZDRTCCHMHWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O11/c1-8-14(16(31-12(5)25)13(29-10(3)23)7-28-9(2)22)32-19(21,18(26)27-6)17(20)15(8)30-11(4)24/h8,13-17H,7H2,1-6H3.
What are the key properties of methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 468.40 g/mol, XLogP of 0.56, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 91193405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).