Herbarin - ≥98% , CAS No.36379-67-6

CAS: 36379-67-6 Cat. No.: H1300902 PubChem CID: 3084629

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O
• IUPAC Name: 3-hydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
• InChIKey: MQWLANHTCHDMAR-UHFFFAOYSA-N
• INCHI: 1S/C16H16O6/c1-16(19)6-10-11(7-22-16)15(18)13-9(14(10)17)4-8(20-2)5-12(13)21-3/h4-5,19H,6-7H2,1-3H3
• Isomeric SMILES: CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O
• Alternate CAS: 36379-67-6
• PubChem CID: 3084629
• 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 Hemiacetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoisochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - Naphthalene - Anisole - Aryl ketone - Quinone - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Hemiacetal - Ketone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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: 304.290 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 304.095 Da
• Monoisotopic Mass: 304.095 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 539.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1