4,5-Dihydroblumenol A - ≥95% , CAS No.155418-97-6

CAS: 155418-97-6 Cat. No.: D994021 PubChem CID: 21630916

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC1CC(=O)CC(C1(C=CC(C)O)O)(C)C

IUPAC Name

(4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

InChIKey

IHDJYDVWNNFPHR-CHESLIBASA-N

INCHI

1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1

Isomeri SMILES

C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C

CAS alternativo

155418-97-6

PubChem CID

21630916

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Tertiary alcohols Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sesquiterpenoid - Megastigmane sesquiterpenoid - Cyclofarsesane sesquiterpenoid - Ionone derivative - Cyclic alcohol - Tertiary alcohol - Ketone - Secondary alcohol - Cyclic ketone - Organooxygen compound - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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: 226.310 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.157 Da
• Monoisotopic Mass: 226.157 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 306.000
• 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