Nordentatin - ≥95%(LC/MS-ELSD) , CAS No.17820-07-4

CAS: 17820-07-4 Cat. No.: N463800 Molecular Weight: 312.36 EC Number: 803-278-9

GRADE & PURITY ≥95%(LC/MS-ELSD)

Synonyms

2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 6-(1,1-dimethyl-2-propenyl)-5-hydroxy-2,2-dimethyl- | AKOS040735544 | Nordentatin | 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one | DTXSID10170440

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Synonyms

2H, 8H-Benzo(1, 2-b:3, 4-b')dipyran-8-one, 6-(1, 1-dimethyl-2-propenyl)-5-hydroxy-2, 2-dimethyl- | AKOS040735544 | Nordentatin | 5-hydroxy-2, 2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2, 3-h]chromen-8-one | DTXSID10170440

Specifications & Purity

≥95%(LC/MS-ELSD)

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

≥95%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
• IUPAC Name: 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one
• InChIKey: FREXEHTVBRSRGJ-UHFFFAOYSA-N
• INCHI: 1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3
• Isomeric SMILES: CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C
• UN Number: 3077
• Molecular Weight: 312.36
• Reaxy-Rn: 5351202
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5351202&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: 2,2-dimethyl-1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - 2,2-dimethyl-1-benzopyran - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 312.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 312.136 Da
• Monoisotopic Mass: 312.136 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 572.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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