5'-Prenylaliarin - ≥97% , CAS No.1246926-09-9

CAS: 1246926-09-9 Cat. No.: P1295360 PubChem CID: 46218174

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)CC=C(C)C)O)CO
• IUPAC Name: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxychromen-4-one
• InChIKey: HZKQZIBQTUUPIQ-UHFFFAOYSA-N
• INCHI: 1S/C27H32O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6,10-12,15,28-31H,7-9,13H2,1-5H3
• Isomeric SMILES: CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)CC=C(C)C)O)CO
• Alternate CAS: 1246926-09-9
• PubChem CID: 46218174

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-prenylated flavones
• Alternative Parents: 3-O-methylated flavonoids 6-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 3-methoxychromones Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-prenylated flavone - 3-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - 7-hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Anisole - Phenol ether - Pyranone - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Ether - Primary alcohol - Alcohol - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.
• 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: 484.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 484.21 Da
• Monoisotopic Mass: 484.21 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 788.000
• 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