Rotenolone , CAS No.509-96-6

CAS: 509-96-6 Cat. No.: R1331191 PubChem CID: 68184

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Shipped In

Ice chest + Ice pads

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.

Names and Identifiers

• Canonical Smiles: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC
• IUPAC Name: (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• InChIKey: JFVKWCYZKMUTLH-AYPBNUJASA-N
• INCHI: 1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
• Isomeric SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC
• Alternate CAS: 509-96-6
• PubChem CID: 68184
• MeSH Entry Terms: 12-hydroxyrotenone;6 alpha(beta),12 alpha(beta)-rotenolone;rotenolone;rotenolone, (2R-(2alpha,6aalpha,12aalpha))-isomer;rotenolone, (2R-(2alpha,6aalpha,12abeta))-isomer;rotenolone, (2R-(2alpha,6abeta,12aalpha))-isomer

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Rotenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Rotenones
• Alternative Parents: 8-prenylated isoflavanones Chromones Coumarans Aryl alkyl ketones Anisoles Alkyl aryl ethers Tertiary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Rotenone or derivatives - 8-prenylated isoflavanone - Isoflavanone - Isoflavan - Chromone - 1-benzopyran - Chromane - Benzopyran - Coumaran - Aryl alkyl ketone - Aryl ketone - Anisole - Alkyl aryl ether - Benzenoid - Tertiary alcohol - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.
• External Descriptors: rotenones

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: 410.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 410.137 Da
• Monoisotopic Mass: 410.137 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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