Goniodiol - ≥95% , CAS No.96422-52-5

CAS: 96422-52-5 Cat. No.: G1325472 PubChem CID: 180702

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C=CC(=O)OC1C(C(C2=CC=CC=C2)O)O
• IUPAC Name: (2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
• InChIKey: RTNQVKQMVIXUPZ-RTXFEEFZSA-N
• INCHI: 1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1
• Isomeric SMILES: C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)O
• Alternate CAS: 96422-52-5
• PubChem CID: 180702
• MeSH Entry Terms: goniodiol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyranones
• Alternative Parents: Benzene and substituted derivatives Enoate esters Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyranone - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 1,2-diol - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
• 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

• Molecular Weight: 234.250 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.089 Da
• Monoisotopic Mass: 234.089 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 294.000
• 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