methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate

C13H17FO9 — CID 14352304

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
SMILESCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)F)C(=O)OC)OC(=O)C
InChIInChI=1S/C13H17FO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12+/m0/s1
InChIKeyNPDOQHRDULJWTJ-HHHUOAJASA-N
MW336.27 g/mol
LogP0.20
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate (PubChem CID 14352304) has the molecular formula C13H17FO9 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
PubChem CID14352304
Molecular FormulaC13H17FO9
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
SMILESCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)F)C(=O)OC)OC(=O)C
InChIInChI=1S/C13H17FO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12+/m0/s1
InChIKeyNPDOQHRDULJWTJ-HHHUOAJASA-N
XLogP0.20
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity492

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-Penta-O-acetyl-D-glucose
CID 92972
Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
[(2R,3R,4S,5R)-6-oxo-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate
CID 53389279
Acetobromo-alpha-D-glucuronic acid methyl ester
CID 88785
(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate
CID 11176946
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
D-galactose, 2,3,4,5,6-pentaacetate
CID 81232
Penta-O-acetyl-D-gluconic acid
CID 2825764
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate (CID 14352304) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate is CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)F)C(=O)OC)OC(=O)C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate?
The InChIKey is NPDOQHRDULJWTJ-HHHUOAJASA-N. The full InChI is InChI=1S/C13H17FO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate has a molecular weight of 336.27 g/mol, XLogP of 0.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate is sourced from PubChem (CID 14352304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).