methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate

C13H16BrFO9 — CID 130330879

IUPACmethyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
SMILESCOC(=O)C1(Br)O[C@@H](F)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16BrFO9/c1-5(16)21-8-9(22-6(2)17)11(15)24-13(14,12(19)20-4)10(8)23-7(3)18/h8-11H,1-4H3/t8?,9-,10-,11+,13?/m0/s1
InChIKeyYSHQQHOFHXHXOT-RMQVTFPSSA-N
MW415.16 g/mol
LogP0.37
Rot. Bonds4

About methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate

methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate (PubChem CID 130330879) has the molecular formula C13H16BrFO9 and a molecular weight of 415.16 g/mol. Its IUPAC name is methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
PubChem CID130330879
Molecular FormulaC13H16BrFO9
Molecular Weight415.16 g/mol
Exact Mass414.00
IUPAC Namemethyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
SMILESCOC(=O)C1(Br)O[C@@H](F)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16BrFO9/c1-5(16)21-8-9(22-6(2)17)11(15)24-13(14,12(19)20-4)10(8)23-7(3)18/h8-11H,1-4H3/t8?,9-,10-,11+,13?/m0/s1
InChIKeyYSHQQHOFHXHXOT-RMQVTFPSSA-N
XLogP0.37
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.16
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
CID 101131940
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
CID 101034415
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
methyl 3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-6-bromooxan-2-yl]sulfonylpropanoate
CID 102281285
dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98048307
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
CID 71150166
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
The IUPAC name of methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate (CID 130330879) is methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate.
What is the SMILES notation for methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
The canonical SMILES for methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate is COC(=O)C1(Br)O[C@@H](F)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
The InChIKey is YSHQQHOFHXHXOT-RMQVTFPSSA-N. The full InChI is InChI=1S/C13H16BrFO9/c1-5(16)21-8-9(22-6(2)17)11(15)24-13(14,12(19)20-4)10(8)23-7(3)18/h8-11H,1-4H3/t8?,9-,10-,11+,13?/m0/s1.
What are the key properties of methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate?
methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate has a molecular weight of 415.16 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate is sourced from PubChem (CID 130330879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).