1,4:3,6-Dianhydro-D-mannitol - ≥97%(GC) , CAS No.641-74-7

CAS: 641-74-7 Cat. No.: I134524 Molecular Weight: 146.14 Beilstein Registry Number: 19(3/4)990 EC Number: 211-374-1

GRADE & PURITY ≥97%(GC)

Synonyms

(3r,3ar,6r,6ar)-hexahydro-furo[3,2-b]furan-3,6-diol | (3R,3aR,6R,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol | AKOS025310806 | I0406 | (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol | Z1258981468 | 1,4:3,6-Dianhydro-D-mannitol, 95% | 1,4:3,6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3r, 3ar, 6r, 6ar)-hexahydro-furo[3, 2-b]furan-3, 6-diol | (3R, 3aR, 6R, 6aR)-hexahydrofuro[3, 2-b]furan-3, 6-diol | AKOS025310806 | I0406 | (3R, 3aR, 6R, 6aR)-2, 3, 3a, 5, 6, 6a-hexahydrofuro[3, 2-b]furan-3, 6-diol | Z1258981468 | 1, 4:3, 6-Dianhydro-D-mannitol, 95% | 1, 4:3, 6

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488197009
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197009
• Canonical Smiles: C1C(C2C(O1)C(CO2)O)O
• IUPAC Name: (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
• InChIKey: KLDXJTOLSGUMSJ-KVTDHHQDSA-N
• INCHI: 1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5-,6-/m1/s1
• Isomeric SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@@H](CO2)O)O
• WGK Germany: 3
• Molecular Weight: 146.14
• Beilstein: 19(3/4)990
• Reaxy-Rn: 80508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=80508&ln=

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 Secondary alcohols Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isosorbide - Oxolane - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Specific Rotation[α]: 90° (C=3,H2O)
• Boil Point(°C): 150 °C/12 mmHg
• Melt Point(°C): 86 °C
• Molecular Weight: 146.140 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 146.058 Da
• Monoisotopic Mass: 146.058 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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