(3aR,6R,6aR)-6-(benzyloxymethyl)-2,2-dimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one , CAS No.85846-80-6

CAS: 85846-80-6 Cat. No.: A985517 Molecular Weight: 278.3 PubChem CID: 11747875

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(OC2C(OC(=O)C2O1)COCC3=CC=CC=C3)C
• IUPAC Name: (3aR,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• InChIKey: HTBWOOVHGLNZBX-JHJVBQTASA-N
• INCHI: 1S/C15H18O5/c1-15(2)19-12-11(18-14(16)13(12)20-15)9-17-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13-/m1/s1
• Isomeric SMILES: CC1(O[C@@H]2[C@H](OC(=O)[C@@H]2O1)COCC3=CC=CC=C3)C
• PubChem CID: 11747875
• Molecular Weight: 278.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Ketals Monosaccharides Gamma butyrolactones Oxolanes 1,3-dioxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylether - Ketal - Gamma butyrolactone - Monosaccharide - Meta-dioxolane - Oxolane - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 278.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 278.115 Da
• Monoisotopic Mass: 278.115 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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