Triphendiol , CAS No.1213777-80-0

CAS: 1213777-80-0 Cat. No.: T942867 PubChem CID: 25022868

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C,Protected from light

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC=C(C=C1)C2C(COC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O
• IUPAC Name: (3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
• InChIKey: KQCJZAUNKSGEFM-UNMCSNQZSA-N
• INCHI: 1S/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3/t20-,22-/m0/s1
• Isomere SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H](COC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O
• Alternative CAS-Nummer: 1213777-80-0
• PubChem CID: 25022868
• MeSH-Eintrag: NV 196;NV-196;NV196 cpd;triphendiol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanols
• Alternative Parents: Hydroxyisoflavonoids Neoflavans Stilbenes 1-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavanol - Neoflavonoid skeleton - Neoflavan - Stilbene - 1-benzopyran - Benzopyran - Chromane - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 348.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 348.136 Da
• Monoisotopic Mass: 348.136 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 439.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1213777-80-0. InChIKey KQCJZAUNKSGEFM-UNMCSNQZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.