methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate

C18H27FO9 — CID 162204280

IUPACmethyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@]1(C)O[C@@](OC(C)=O)(C(=O)OC)C(F)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C18H27FO9/c1-8-13(25-10(3)20)17(6)9(2)14(26-11(4)21)15(19)18(28-17,16(23)24-7)27-12(5)22/h9,13-15H,8H2,1-7H3/t9-,13-,14+,15?,17+,18-/m1/s1
InChIKeyZRZGGZYXTUXOCQ-WYCHRIHASA-N
MW406.40 g/mol
LogP1.46
Rot. Bonds6

About methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate

methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate (PubChem CID 162204280) has the molecular formula C18H27FO9 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate
PubChem CID162204280
Molecular FormulaC18H27FO9
Molecular Weight406.40 g/mol
Exact Mass406.16
IUPAC Namemethyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@]1(C)O[C@@](OC(C)=O)(C(=O)OC)C(F)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C18H27FO9/c1-8-13(25-10(3)20)17(6)9(2)14(26-11(4)21)15(19)18(28-17,16(23)24-7)27-12(5)22/h9,13-15H,8H2,1-7H3/t9-,13-,14+,15?,17+,18-/m1/s1
InChIKeyZRZGGZYXTUXOCQ-WYCHRIHASA-N
XLogP1.46
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R)-6-[(2S,3S)-3-fluoropentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 58083956
methyl (2S,4R,5R)-6-[(2S,3R)-3-fluoropentan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
CID 68028301
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 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91193405
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-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91589603
3-fluoro-2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118300213
methyl 3-fluoro-2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118300214
methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate
CID 118300215

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate (CID 162204280) is methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@]1(C)O[C@@](OC(C)=O)(C(=O)OC)C(F)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate?
The InChIKey is ZRZGGZYXTUXOCQ-WYCHRIHASA-N. The full InChI is InChI=1S/C18H27FO9/c1-8-13(25-10(3)20)17(6)9(2)14(26-11(4)21)15(19)18(28-17,16(23)24-7)27-12(5)22/h9,13-15H,8H2,1-7H3/t9-,13-,14+,15?,17+,18-/m1/s1.
What are the key properties of methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate?
methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 162204280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).