Millettone , CAS No.50376-38-0

CAS: 50376-38-0 Cat. No.: M1246035 PubChem CID: 442810

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4C3=O)OCO6)C
• IUPAC Name: (1S,14S)-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one
• InChIKey: TXNSUHKZCOMFPN-MOPGFXCFSA-N
• INCHI: 1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1
• Isomeri SMILES: CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C
• CAS alternativo: 50376-38-0
• PubChem CID: 442810
• Termini MeSH: millettone

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: Rotenones
• Alternative Parents: 8-prenylated isoflavanones Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Benzodioxoles Aryl alkyl ketones Alkyl aryl ethers Benzenoids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Rotenone or derivatives - 8-prenylated isoflavanone - Isoflavanone - Isoflavan - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Chromane - Benzopyran - 1-benzopyran - Benzodioxole - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Acetal - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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: 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: 378.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 378.11 Da
• Monoisotopic Mass: 378.11 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 689.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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