(+)-Columbianetin acetate - ≥99% , CAS No.23180-65-6

CAS: 23180-65-6 Cat. No.: C648739 Molecular Weight: 288.3 EC Number: 683-169-9 PubChem CID: 161409

GRADE & PURITY ≥99%

Synonyms

O-Acetylcolumbianetin | 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate | HC3XTC3R4W | CHEBI:132626 | (S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl acetate | Columbianetin acetate | DTXSID90177755 | SCHEMBL12247775 |

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

(S)-Columbianetin acetate is an isomer of Columbianetin. Columbianetin is a phytoalexin associated with celery ( Apium graveolens ) resistance to pathogens during storage. Columbianetin exhibits excellent anti-fungal and anti-inflammatory activity.

Form:Solid

Specifications

Synonyms

O-Acetylcolumbianetin | 2-[(8S)-2-oxo-8, 9-dihydrofuro[2, 3-h]chromen-8-yl]propan-2-yl acetate | HC3XTC3R4W | CHEBI:132626 | (S)-2-(2-oxo-8, 9-dihydro-2H-furo[2, 3-h]chromen-8-yl)propan-2-yl acetate | Columbianetin acetate | DTXSID90177755 | SCHEMBL12247775 |

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

(S)-Columbianetin acetate is an isomer of Columbianetin. Columbianetin is a phytoalexin associated with celery ( Apium graveolens ) resistance to pathogens during storage. Columbianetin exhibits excellent anti-fungal and anti-inflammatory activity

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
• IUPAC Name: 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate
• InChIKey: IQTTZQQJJBEAIM-ZDUSSCGKSA-N
• INCHI: 1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
• Isomeric SMILES: CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
• PubChem CID: 161409
• Molecular Weight: 288.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular furanocoumarins
• Alternative Parents: 1-benzopyrans Coumarans Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular furanocoumarin - Benzopyran - 1-benzopyran - Coumaran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
• 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: DMSO : 100 mg/mL (346.86 mM; Need ultrasonic)
• Molecular Weight: 288.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 288.1 Da
• Monoisotopic Mass: 288.1 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 481.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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