Rotenonone , CAS No.4439-62-7

CAS: 4439-62-7 Cat. No.: R1235292 PubChem CID: 442819

Storage

Room temperature

Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CC(=C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC
• IUPAC Name: (6R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione
• InChIKey: CWZIPBGXMLRVIC-OAHLLOKOSA-N
• INCHI: 1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1
• Isomeri SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC
• CAS alternativo: 4439-62-7
• PubChem CID: 442819
• Termini MeSH: rotenonone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass Rotenoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Rotenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Rotenoids
• Alternative Parents: Isoflavones Coumarins and derivatives Chromones Coumarans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromeno-3,4b-chromene - Isoflavone - Chromone - Coumarin - Benzopyran - 1-benzopyran - Coumaran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as rotenoids. These are phenolic compounds containing a cis-fused tetrahydrochromeno[3,4-b]chromene nucleus. Many rotenoids contain an additional ring, e.g. rotenone. They are isoflavonoids characterized by the presence of an extra carbon atom in an additional heterocyclic ring.
• External Descriptors: Rotenoid flavonoids

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

Proprietà chimiche e fisiche

• Peso molecolare: 406.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 406.105 Da
• Monoisotopic Mass: 406.105 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 801.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 4439-62-7. InChIKey CWZIPBGXMLRVIC-OAHLLOKOSA-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.