(3R,3aR,6R,6aR)-3,6-Bis(allyloxy)hexahydrofuro[3,2-b]furan - ≥97% , CAS No.103536-97-6

CAS: 103536-97-6 Cat. No.: R1289554 Molecular Weight: 226.27 PubChem CID: 90017848

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C=CCOC1COC2C1OCC2OCC=C
• IUPAC Name: (3R,3aR,6R,6aR)-3,6-bis(prop-2-enoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
• InChIKey: VPRMGOPLYBDBLB-DDHJBXDOSA-N
• INCHI: 1S/C12H18O4/c1-3-5-13-9-7-15-12-10(14-6-4-2)8-16-11(9)12/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12-/m1/s1
• Isomeric SMILES: C=CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC=C
• PubChem CID: 90017848
• Molecular Weight: 226.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furofurans
      • Subclass Isosorbides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furofurans
• Subclass: Isosorbides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isosorbides
• Alternative Parents: Oxolanes Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isosorbide - Oxolane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.
• 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: 226.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 226.121 Da
• Monoisotopic Mass: 226.121 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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