Allamandicin - ≥98% , CAS No.51838-83-6

CAS: 51838-83-6 Cat. No.: A1317595 Molecular Weight: 308.28

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O
• IUPAC Name: methyl 11-(1-hydroxyethyl)-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
• InChIKey: RMYLCIMGXGYTTK-UHFFFAOYSA-N
• INCHI: 1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3
• Molecular Weight: 308.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Iridoids and derivatives Furopyrans Furofurans Dicarboxylic acids and derivatives Pyrans Gamma butyrolactones Monosaccharides Vinylogous esters Enoate esters Furans Tetrahydrofurans Methyl esters Secondary alcohols Oxacyclic compounds Acetals Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Terpene lactone - Iridoid-skeleton - Monoterpenoid - Furopyran - Furofuran - Dicarboxylic acid or derivatives - Gamma butyrolactone - Monosaccharide - Pyran - Furan - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Tetrahydrofuran - Lactone - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Acetal - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• 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: 308.280 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 308.09 Da
• Monoisotopic Mass: 308.09 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1