Byssochlamic acid , CAS No.743-51-1

CAS: 743-51-1 Cat. No.: B1025534 Formule: C₁₈H₂₀O₆ Poids moléculaire: 332.300

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CCC[C@H]1CC2=C(C[C@H](CC3=C1C(=O)OC3=O)CC)C(=O)OC2=O
• IUPAC Name: (2S,10R)-10-ethyl-2-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
• InChIKey: NRDWUPPIGBHWAS-ZJUUUORDSA-N
• INCHI: 1S/C18H20O6/c1-3-5-10-8-12-11(15(19)23-16(12)20)6-9(4-2)7-13-14(10)18(22)24-17(13)21/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
• Poids moléculaire: 332.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Butenolides Carboxylic acid anhydrides Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - 2-furanone - Dihydrofuran - Carboxylic acid anhydride - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 332.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 332.126 Da
• Monoisotopic Mass: 332.126 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 696.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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