Dehydroabietyl alcohol - ≥93% , CAS No.3772-55-2

CAS: 3772-55-2 Cat. No.: D1346449 EC Number: 223-217-4 PubChem CID: 15586718

GRADE & PURITY ≥93%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥93%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥93%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CO)C
• IUPAC Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
• InChIKey: WSKGRAGZAQRSED-SLFFLAALSA-N
• INCHI: 1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1
• Isomeric SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CO)C
• Alternate CAS: 3772-55-2
• PubChem CID: 15586718
• MeSH Entry Terms: dehydroabietinol

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Tetralins Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Diterpenoid - Abietane diterpenoid - Phenanthrene - Hydrophenanthrene - Tetralin - Benzenoid - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: Abietane diterpenoids

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: 286.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 286.23 Da
• Monoisotopic Mass: 286.23 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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