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

C19H27FO11 — CID 91589603

IUPACmethyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)CC1F
InChIInChI=1S/C19H27FO11/c1-9-7-15(20)19(18(25)26-6,30-13(5)24)31-16(9)17(29-12(4)23)14(28-11(3)22)8-27-10(2)21/h9,14-17H,7-8H2,1-6H3
InChIKeyGOXWXLDFSKHUPK-UHFFFAOYSA-N
MW450.41 g/mol
LogP0.61
Rot. Bonds8

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

methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 91589603) has the molecular formula C19H27FO11 and a molecular weight of 450.41 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID91589603
Molecular FormulaC19H27FO11
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)CC1F
InChIInChI=1S/C19H27FO11/c1-9-7-15(20)19(18(25)26-6,30-13(5)24)31-16(9)17(29-12(4)23)14(28-11(3)22)8-27-10(2)21/h9,14-17H,7-8H2,1-6H3
InChIKeyGOXWXLDFSKHUPK-UHFFFAOYSA-N
XLogP0.61
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 50.61
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

(4S,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083948
methyl (2S,4S,5R)-6-[(2S,3S)-3-fluoropentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 58083956
(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
methyl (2S,4R,5R)-6-[(2S,3R)-3-fluoropentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 68028301
(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
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 6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
CID 91144611

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 91589603) is methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)C1(OC(C)=O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)CC1F.
What is the InChIKey of methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is GOXWXLDFSKHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO11/c1-9-7-15(20)19(18(25)26-6,30-13(5)24)31-16(9)17(29-12(4)23)14(28-11(3)22)8-27-10(2)21/h9,14-17H,7-8H2,1-6H3.
What are the key properties of methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 450.41 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 91589603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).