Dehydroherbarin - ≥98% , CAS No.36379-74-5

CAS: 36379-74-5 Cat. No.: D988572 PubChem CID: 11833010

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC

IUPAC Name

7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione

InChIKey

ITUSOEBAIVROCD-UHFFFAOYSA-N

INCHI

1S/C16H14O5/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h4-6H,7H2,1-3H3

Isomeric SMILES

CC1=CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC

Alternate CAS

36379-74-5

PubChem CID

11833010

MeSH Entry Terms

dehydroherbarin;herbarin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isochromanequinones
      • Subclass Benzoisochromanequinones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isochromanequinones
• Subclass: Benzoisochromanequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoisochromanequinones
• Alternative Parents: Naphthopyranones Naphthoquinones Quinones Aryl ketones Anisoles Pyranones and derivatives Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoisochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - Naphthalene - Anisole - Phenol ether - Quinone - Aryl ketone - Pyranone - Alkyl aryl ether - Pyran - Benzenoid - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.
• 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: 286.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 286.084 Da
• Monoisotopic Mass: 286.084 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 545.000
• 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