Aerugidiol - ≥95% , CAS No.116425-35-5

CAS: 116425-35-5 Cat. No.: A1002926 PubChem CID: 11776892

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C(=C(C)C)CC2C1(CCC2(C)O)O
• IUPAC Name: (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
• InChIKey: IXQJBPRUTQTCMW-ILXRZTDVSA-N
• INCHI: 1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
• Isomeric SMILES: CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O
• Alternate CAS: 116425-35-5
• PubChem CID: 11776892

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• 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: 250.330 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 250.157 Da
• Monoisotopic Mass: 250.157 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 456.000
• 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