Anisocoumarin H , CAS No.123237-86-5

CAS: 123237-86-5 Cat. No.: A1290352 Molecular Weight: 314.4

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Shipped In

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Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C
• IUPAC Name: 7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
• InChIKey: VNADFOGBKXRWGC-RIYZIHGNSA-N
• INCHI: 1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+
• Molecular Weight: 314.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Coumarins and derivatives Bicyclic monoterpenoids Aromatic monoterpenoids 1-benzopyrans Phenol ethers Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Coumarin - Aromatic monoterpenoid - Benzopyran - Bicyclic monoterpenoid - Monoterpenoid - 1-benzopyran - Phenol ether - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• 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

• Molecular Weight: 314.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 314.152 Da
• Monoisotopic Mass: 314.152 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 499.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1