Villosin , CAS No.160598-92-5

CAS: 160598-92-5 Cat. No.: V994631 PubChem CID: 16733738

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CCCC2(C1CCC(=C)C2C=CC3=CCOC3=O)C)C
• IUPAC Name: 4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
• InChIKey: HVTQZHAAIRBKHO-YSLAMIOMSA-N
• INCHI: 1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
• Isomeric SMILES: C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)C
• PubChem CID: 16733738

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Butenolides Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - 2-furanone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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: 300.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 300.209 Da
• Monoisotopic Mass: 300.209 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 552.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1