ST023399 , CAS No.70835-78-8

CAS: 70835-78-8 Cat. No.: S935073 Formule: C₁₈H₂₈O₆ Poids moléculaire: 340.41 Numéro CE: 642-843-2 PubChem CID: 3834089

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1CCC2(CC1)OCC3C(O2)C4C(C(O3)O)OC5(O4)CCCCC5
• InChIKey: DQACDWMYPBKPLD-UHFFFAOYSA-N
• INCHI: 1S/C18H28O6/c19-16-15-14(23-18(24-15)9-5-2-6-10-18)13-12(21-16)11-20-17(22-13)7-3-1-4-8-17/h12-16,19H,1-11H2
• Isomères SMILES: C1CCC2(CC1)OCC3C(O2)C4C(C(O3)O)OC5(O4)CCCCC5
• PubChem CID: 3834089
• Poids moléculaire: 340.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Dioxolopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dioxolopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dioxolopyrans
• Alternative Parents: Ketals Oxanes Monosaccharides 1,3-dioxanes 1,3-dioxolanes Hemiacetals Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dioxolopyran - Ketal - Oxane - Monosaccharide - Meta-dioxane - Meta-dioxolane - Hemiacetal - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dioxolopyrans. These are compounds containing a dioxolopyran moiety, which consists of a dioxole ring fused to a pyran 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

Propriétés chimiques et physiques

• Poids moléculaire: 340.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 340.189 Da
• Monoisotopic Mass: 340.189 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1