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

CAS: 69809-22-9 Cat. No.: A412874 Molecular Weight: 318.32

GRADE & PURITY ≥98%

Synonyms

4H-​1-​Benzopyran-​4-​one,5,​6,​7,​8-​tetrahydro-​5,​6,​7,​8-​tetrahydroxy-​2-​(2-​phenylethyl)​-​,(5S,​6R,​7R,​8S)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

Synonyms

4H-​1-​Benzopyran-​4-​one, 5, ​6, ​7, ​8-​tetrahydro-​5, ​6, ​7, ​8-​tetrahydroxy-​2-​(2-​phenylethyl)​-​, (5S, ​6R, ​7R, ​8S)​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198487
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O
• Molecular Weight: 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
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 64 mg/mL (201.05 mM)
• Sensitivity: Light sensitive
• Molecular Weight: 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