methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C21H29FO13 — CID 90788373

IUPACmethyl 2,4-diacetyloxy-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)C(OC(C)=O)C1F
InChIInChI=1S/C21H29FO13/c1-9-16(18(33-13(5)26)15(31-11(3)24)8-30-10(2)23)35-21(20(28)29-7,34-14(6)27)19(22)17(9)32-12(4)25/h9,15-19H,8H2,1-7H3
InChIKeyQYHMTLVXXHRHAL-UHFFFAOYSA-N
MW508.45 g/mol
LogP0.15
Rot. Bonds9

About methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 90788373) has the molecular formula C21H29FO13 and a molecular weight of 508.45 g/mol. Its IUPAC name is methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID90788373
Molecular FormulaC21H29FO13
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Namemethyl 2,4-diacetyloxy-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)C(OC(C)=O)C1F
InChIInChI=1S/C21H29FO13/c1-9-16(18(33-13(5)26)15(31-11(3)24)8-30-10(2)23)35-21(20(28)29-7,34-14(6)27)19(22)17(9)32-12(4)25/h9,15-19H,8H2,1-7H3
InChIKeyQYHMTLVXXHRHAL-UHFFFAOYSA-N
XLogP0.15
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 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

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 90788373) is methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 2,4-diacetyloxy-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)C(OC(C)=O)C1F.
What is the InChIKey of methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is QYHMTLVXXHRHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO13/c1-9-16(18(33-13(5)26)15(31-11(3)24)8-30-10(2)23)35-21(20(28)29-7,34-14(6)27)19(22)17(9)32-12(4)25/h9,15-19H,8H2,1-7H3.
What are the key properties of methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 508.45 g/mol, XLogP of 0.15, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 90788373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).