1,2,3-Propanetriol, 1-(4-hydroxy-3-methoxyphenyl)-, (1R,2R)- - ≥98% , CAS No.27391-16-8

CAS: 27391-16-8 Cat. No.: P974310 Peso molecular: 214.22 PubChem CID: 11063784

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)C(C(CO)O)O)O
• IUPAC Name: (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
• InChIKey: LSKFUSLVUZISST-PSASIEDQSA-N
• INCHI: 1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m1/s1
• Isómeros SMILES: COC1=C(C=CC(=C1)[C@H]([C@@H](CO)O)O)O
• PubChem CID: 11063784
• Peso molecular: 214.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Sugar alcohols Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Sugar alcohol - 1,2-diol - Secondary alcohol - Polyol - Ether - Alcohol - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 214.210 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 214.084 Da
• Monoisotopic Mass: 214.084 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 187.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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