Monomethyl kolavate - ≥98% , CAS No.24513-41-5

CAS: 24513-41-5 Cat. No.: M956744 PubChem CID: 11462192

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCC2(C(C1(C)CCC(=CC(=O)OC)C)CCC=C2C(=O)O)C
• IUPAC Name: (4aR,5S,6R,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• InChIKey: CCDSRPQULZAXRF-LIECZFJOSA-N
• INCHI: 1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13+/t15-,17-,20+,21+/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC=C2C(=O)O)C
• PubChem CID: 11462192

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: Colensane and clerodane diterpenoids
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Methyl esters Enoate esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Clerodane diterpenoid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.
• 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: 348.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 348.23 Da
• Monoisotopic Mass: 348.23 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 603.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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