[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxo-tetrahydrofuran-2-yl]methyl benzoate - ≥97% , CAS No.7392-74-7

CAS: 7392-74-7 Cat. No.: M636034 Peso molecular: 474.46 PubChem CID: 14727490

GRADE & PURITY ≥97%

Synonyms

(2R,3R,4R)-4-(Benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyl-5-oxooxolan-3-yl benzoate (non-preferred name) | 2,3,5-Tri-O-benzoyl-2-C-methyl-D-ribonic acid-1,4-lactone | AKOS016009695 | SCHEMBL1825686 | (3R,4R,5R)-4-(BENZOYLOXY)-5-[(BENZOYLOXY)METHYL]-3-METH

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(2R, 3R, 4R)-4-(Benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyl-5-oxooxolan-3-yl benzoate (non-preferred name) | 2, 3, 5-Tri-O-benzoyl-2-C-methyl-D-ribonic acid-1, 4-lactone | AKOS016009695 | SCHEMBL1825686 | (3R, 4R, 5R)-4-(BENZOYLOXY)-5-[(BENZOYLOXY)METHYL]-3-METH

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(C(C(OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
• IUPAC Name: [(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
• InChIKey: KOELERLPRQKGLG-VHFRWLAGSA-N
• INCHI: 1S/C27H22O8/c1-27(35-25(30)20-15-9-4-10-16-20)22(34-24(29)19-13-7-3-8-14-19)21(33-26(27)31)17-32-23(28)18-11-5-2-6-12-18/h2-16,21-22H,17H2,1H3/t21-,22-,27-/m1/s1
• Isómeros SMILES: C[C@]1([C@@H]([C@H](OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
• CAS alternativo: 7392-74-7
• PubChem CID: 14727490
• Peso molecular: 474.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Monosaccharides Gamma butyrolactones Oxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Gamma butyrolactone - Monosaccharide - Oxolane - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 474.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 474.131 Da
• Monoisotopic Mass: 474.131 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 776.000
• 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