Cannabinolic acid - 1.0 mg/mL in acetonitrile, certified reference material, ampule of 1 mL, Cerilliant , CAS No.2808-39-1

CAS: 2808-39-1 Cat. No.: C969810 Numéro CE: 873-780-0 PubChem CID: 3081990

GRADE & PURITY 1.0 mg/mL in acetonitrile, certified reference material, ampule of 1 mL, Cerilliant

Storage

Room temperature

Specifications

Spécifications et pureté

1.0 mg/mL in acetonitrile, certified reference material, ampule of 1 mL, Cerilliant

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)O)O

IUPAC Name

1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid

InChIKey

KXKOBIRSQLNUPS-UHFFFAOYSA-N

INCHI

1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25)

Isomères SMILES

CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)O)O

CAS alternatif

2808-39-1

PubChem CID

3081990

Termes d'entrée MeSH

cannabinolic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzopyrans
• Alternative Parents: Salicylic acid and derivatives 2-benzopyrans Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzopyran - Hydroxybenzoic acid - Salicylic acid or derivatives - 2-benzopyran - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Vinylogous acid - Oxacycle - Carboxylic acid derivative - Ether - Carboxylic acid - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzopyrans. These are organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 354.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 354.183 Da
• Monoisotopic Mass: 354.183 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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