Didrovaltrate - ≥98% , CAS No.18296-45-2

CAS: 18296-45-2 Cat. No.: D1055191 EC Number: 242-175-8 PubChem CID: 65689

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CC(=O)OCC1=COC(C2C1CC(C23CO3)OC(=O)C)OC(=O)CC(C)C
• IUPAC Name: [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
• InChIKey: PHHROXLDZHUIGO-PNBTUHDLSA-N
• INCHI: 1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
• Isomeric SMILES: CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C
• Alternate CAS: 18296-45-2
• PubChem CID: 65689
• NSC Number: 335756
• MeSH Entry Terms: didrovaltrate;dihydrovaltrate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoids and derivatives
• Alternative Parents: Bicyclic monoterpenoids Tricarboxylic acids and derivatives Fatty acid esters Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid-skeleton - Bicyclic monoterpenoid - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
• External Descriptors: Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids

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: 424.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 424.21 Da
• Monoisotopic Mass: 424.21 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 712.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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