Cannabicyclol , CAS No.21366-63-2

CAS: 21366-63-2 Cat. No.: C938706 PubChem CID: 30607

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
• IUPAC Name: 9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
• InChIKey: IGHTZQUIFGUJTG-UHFFFAOYSA-N
• INCHI: 1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3
• Isomeri SMILES: CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
• CAS alternativo: 21366-63-2
• PubChem CID: 30607
• Termini MeSH: cannabicyclol

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: 1-benzopyrans
• Alternative Parents: Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 314.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 314.225 Da
• Monoisotopic Mass: 314.225 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 459.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1