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β-D-erythro-Pentofuranosyl bromide, 2-deoxy-2-fluoro-2-methyl-, 3,5-dibenzoate, (2R)- - 97%, high purity
Basic Description
Synonyms
1233335-84-6 | (2R)-2-Deoxy-2-fluoro-2-methyl-beta-D-erythro-pentofuranosyl bromide 3,5-dibenzoate | beta-D-erythro-Pentofuranosyl bromide, 2-deoxy-2-fluoro-2-methyl-, 3,5-dibenzoate, (2R)- | MFCD30471692 | ((2R,3R,4R,5S)-3-(benzoyloxy)-5-bromo-4-fluoro-4-methylt
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
Benzoyl derivatives Fatty acid esters Monosaccharides Dicarboxylic acids and derivatives Tetrahydrofurans Enoate esters Oxacyclic compounds Dialkyl ethers Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzoate ester - Benzoyl - Fatty acid ester - Fatty acyl - Monosaccharide - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl bromide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
[(2R,3R,4R,5S)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
INCHI
InChI=1S/C20H18BrFO5/c1-20(22)16(27-18(24)14-10-6-3-7-11-14)15(26-19(20)21)12-25-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19-,20-/m1/s1
InChIKey
BXKUNDXPWMNAMP-XNFNUYLZSA-N
Smiles
CC1(C(C(OC1Br)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
437.300 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
436.032 Da
Monoisotopic Mass
436.032 Da
Topological Polar Surface Area
61.800 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
532.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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