D-Arabinonic acid, 2-C-methyl-4,5-O-(1-methylethylidene)-,ethyl ester - ≥97% , CAS No.93635-76-8

CAS: 93635-76-8 Cat. No.: E178325 Molecular Weight: 248.27

GRADE & PURITY ≥97%

Synonyms

AM20120652 | 4,5-O-ISOPROPYLIDENE-2-C-METHYL-D-ARABINONATE | ethyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate | BHCHXRCKXIVVCN-XLDPMVHQSA-N | D-Arabinonic acid, 2-C-methyl-4,5-O-(1-methylethylidene)-, ethyl ester | AC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20120652 | 4, 5-O-ISOPROPYLIDENE-2-C-METHYL-D-ARABINONATE | ethyl (2S, 3R)-3-[(4R)-2, 2-dimethyl-1, 3-dioxolan-4-yl]-2, 3-dihydroxy-2-methylpropanoate | BHCHXRCKXIVVCN-XLDPMVHQSA-N | D-Arabinonic acid, 2-C-methyl-4, 5-O-(1-methylethylidene)-, ethyl ester | AC

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488201530
• Canonical Smiles: CCOC(=O)C(C)(C(C1COC(O1)(C)C)O)O
• IUPAC Name: ethyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
• InChIKey: BHCHXRCKXIVVCN-XLDPMVHQSA-N
• INCHI: 1S/C11H20O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7-8,12,14H,5-6H2,1-4H3/t7-,8-,11+/m1/s1
• Isomeric SMILES: CCOC(=O)[C@](C)([C@@H]([C@H]1COC(O1)(C)C)O)O
• Molecular Weight: 248.27
• Reaxy-Rn: 45777111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45777111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Ketals Fatty acid esters Tertiary alcohols 1,3-dioxolanes Secondary alcohols Carboxylic acid esters 1,2-diols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Beta-hydroxy acid - Ketal - Fatty acid ester - Fatty acyl - Meta-dioxolane - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - 1,2-diol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Acetal - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 75.0-75.5℃
• Molecular Weight: 248.270 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 248.126 Da
• Monoisotopic Mass: 248.126 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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