Pendulone - ≥97% , CAS No.69359-09-7

CAS: 69359-09-7 Cat. No.: P1337264 PubChem CID: 5320464

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

Canonical Smiles

COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC

IUPAC Name

5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

InChIKey

SHZOHJDZQPQBSW-UHFFFAOYSA-N

INCHI

1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3

Isomeric SMILES

COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC

PubChem CID

5320464

MeSH Entry Terms

pendulone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavanquinones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavanquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanquinones
• Alternative Parents: Isoflavanols Ubiquinones 1-benzopyrans P-benzoquinones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavanquinone - Ubiquinone skeleton - Isoflavanol - Isoflavan - Chromane - Benzopyran - 1-benzopyran - P-benzoquinone - Quinone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Vinylogous ester - Ketone - Cyclic ketone - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavanquinones. These are isoflavans where the phenyl group carries two C=O groups at position 1 and 4, respectively.
• External Descriptors: Isoflavans

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: 316.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 316.095 Da
• Monoisotopic Mass: 316.095 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 576.000
• 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

Frequently Asked Questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 69359-09-7. InChIKey SHZOHJDZQPQBSW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.