7-Hydroxycannabidiol , CAS No.50725-17-2

CAS: 50725-17-2 Cat. No.: H1247916 PubChem CID: 11301963

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Specifications

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Noms et identifiants

• Sourires canoniques: CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)CO)O
• IUPAC Name: 2-[(1R,6R)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• InChIKey: ZELUXPWDPVXUEI-ZWKOTPCHSA-N
• INCHI: 1S/C21H30O3/c1-4-5-6-7-15-11-19(23)21(20(24)12-15)18-10-16(13-22)8-9-17(18)14(2)3/h10-12,17-18,22-24H,2,4-9,13H2,1,3H3/t17-,18+/m0/s1
• Isomères SMILES: CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)CO)O
• CAS alternatif: 50725-17-2,1101886-10-5
• PubChem CID: 11301963
• Termes d'entrée MeSH: 7-hydroxycannabidiol;7-OH-CBD

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Menthane monoterpenoids Resorcinols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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: 330.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 330.219 Da
• Monoisotopic Mass: 330.219 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 430.000
• 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