Methyl 2,3-anhydro-4,6-O-benzylidene-α-D-allopyranoside , CAS No.3150-15-0

CAS: 3150-15-0 Cat. No.: M120869 Peso molecular: 264.27 Número EC: 221-582-4

Synonyms

Methyl 2,3-anhydro-4,6-O-benzylidene- alpha -D-allopyranoside | (1R,2R,4R,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.0,undecane | DTXSID601180045 | (1aR,2S,3aR,7aR,7bR)-2-Methoxy-6-phenylhexahydrooxireno[2',3':4,5]pyrano[3,2-d][1,3]dioxine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Methyl 2, 3-anhydro-4, 6-O-benzylidene- alpha -D-allopyranoside | (1R, 2R, 4R, 5S, 7R)-5-methoxy-10-phenyl-3, 6, 9, 11-tetraoxatricyclo[5.4.0.0, undecane | DTXSID601180045 | (1aR, 2S, 3aR, 7aR, 7bR)-2-Methoxy-6-phenylhexahydrooxireno[2', 3':4, 5]pyrano[3, 2-d][1, 3]dioxine

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Nombres e identificadores

• Sonrisas canónicas: COC1C2C(O2)C3C(O1)COC(O3)C4=CC=CC=C4
• IUPAC Name: (1R,2R,4R,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
• InChIKey: HQTCRHINASMQOA-BTZLDLHRSA-N
• INCHI: 1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11-,12-,13?,14+/m1/s1
• Isómeros SMILES: CO[C@@H]1[C@H]2[C@H](O2)[C@H]3[C@H](O1)COC(O3)C4=CC=CC=C4
• WGK Alemania: 3
• Peso molecular: 264.27
• Reaxy-Rn: 42866972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42866972&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dioxepanes
• Subclass: 1,4-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxepanes
• Alternative Parents: Oxanes Monosaccharides Benzene and substituted derivatives 1,3-dioxanes Oxacyclic compounds Epoxides Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-dioxepane - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Meta-dioxane - Oxacycle - Ether - Oxirane - Dialkyl ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 264.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.1 Da
• Monoisotopic Mass: 264.1 Da
• Topological Polar Surface Area: 49.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1