1,6:3,4-Dianhydro-beta-D-altropyranose , CAS No.3868-04-0

CAS: 3868-04-0 Cat. No.: D1006767 PubChem CID: 538588

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2C3C(O3)C(C(O1)O2)O
• IUPAC Name: 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
• InChIKey: NDCSJPPJAVCLMI-UHFFFAOYSA-N
• INCHI: 1S/C6H8O4/c7-3-5-4(10-5)2-1-8-6(3)9-2/h2-7H,1H2
• Isomeric SMILES: C1C2C3C(O3)C(C(O1)O2)O
• Alternate CAS: 3868-04-0
• PubChem CID: 538588

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxepanes
      • Subclass 1,4-dioxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxepanes
• Subclass: 1,4-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxepanes
• Alternative Parents: Oxepanes Oxanes Monosaccharides 1,3-dioxolanes Secondary alcohols Oxacyclic compounds Epoxides Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 1,4-dioxepane - Oxepane - Monosaccharide - Oxane - Meta-dioxolane - Secondary alcohol - Oxacycle - Ether - Oxirane - Dialkyl ether - Acetal - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.
• 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: 144.120 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 144.042 Da
• Monoisotopic Mass: 144.042 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 171.000
• 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