Agarotetrol - ≥98% , CAS No.69809-22-9

CAS: 69809-22-9 Cat. No.: A412874 Formula: C₁₇H₁₈O₆ Peso molecolare: 318.32

QUALITÀ & PUREZZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

Agarotetrol is a chromone derivative found in high concentrations in the water-extract fraction of agarwood. Agarotetrol contributes to the fragrance of agarwood through the generation of LACs upon heating.

Specifiche

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

Agarotetrol is a chromone derivative found in high concentrations in the water-extract fraction of agarwood. Agarotetrol contributes to the fragrance of agarwood through the generation of LACs upon heating.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488198487

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198487

Sorrisi canonici

C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O

IUPAC Name

(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

InChIKey

CWMIROLCTHMEEO-JJXSEGSLSA-N

INCHI

1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1

Isomeri SMILES

C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O

Peso molecolare

318.32

Reaxy-Rn

30830752

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30830752&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Oxacycle - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 64 mg/mL (201.05 mM)
• Sensibilità: Light sensitive
• Peso molecolare: 318.320 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 318.11 Da
• Monoisotopic Mass: 318.11 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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