2,6-Di-O-palmitoyl-L-ascorbic Acid - ≥97%(T) , CAS No.4218-81-9

CAS: 4218-81-9 Cat. No.: D155456 Molecular Weight: 652.95

GRADE & PURITY ≥97%(T)

Synonyms

ascorbic acid dipalmitate | (5S)-5-[2-(Hexadecanoyloxy)-1-hydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl hexadecanoate (non-preferred name) | 2,6-Di-O-palmitoyl-L-ascorbic Acid | AKOS028109783 | l-(+)-Ascorbic acid 2,6-dihexadecanoate | ASCORBYL DIPA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ascorbic acid dipalmitate | (5S)-5-[2-(Hexadecanoyloxy)-1-hydroxyethyl]-4-hydroxy-2-oxo-2, 5-dihydrofuran-3-yl hexadecanoate (non-preferred name) | 2, 6-Di-O-palmitoyl-L-ascorbic Acid | AKOS028109783 | l-(+)-Ascorbic acid 2, 6-dihexadecanoate | ASCORBYL DIPA

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O
• IUPAC Name: [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
• InChIKey: TUYRNAGGIJZRNM-LBHUVFDKSA-N
• INCHI: 1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O
• Molecular Weight: 652.95
• Reaxy-Rn: 1337169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1337169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Fatty acid esters Butenolides Vinylogous acids Enoate esters Secondary alcohols Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Fatty acid ester - 2-furanone - Fatty acyl - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Dihydrofuran - Secondary alcohol - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 21.5° (C=0.8,EtOH)
• Melt Point(°C): 113 °C
• Molecular Weight: 652.900 g/mol
• XLogP3: 14.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 34
• Exact Mass: 652.491 Da
• Monoisotopic Mass: 652.491 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 824.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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