Methyl 7-Oxodehydroabietate , CAS No.17751-36-9

CAS: 17751-36-9 Cat. No.: M1240219 Formula: C₂₁H₂₈O₃ Peso molecolare: 328.45 PubChem CID: 220347

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)OC)C

IUPAC Name

methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

InChIKey

URPBIQPJABGDJD-HMXCVIKNSA-N

INCHI

1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21-/m1/s1

Isomeri SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)OC)C

PubChem CID

220347

Peso molecolare

328.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Tetralins Aryl alkyl ketones Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Tetralin - Aryl alkyl ketone - Aryl ketone - Benzenoid - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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: 328.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 328.204 Da
• Monoisotopic Mass: 328.204 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 525.000
• 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