5-Dehydroxyparatocarpin K - ≥98% , CAS No.124858-37-3

CAS: 124858-37-3 Cat. No.: D1231016 PubChem CID: 11515298

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1(C=CC2=CC3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)C

IUPAC Name

(8S)-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one

InChIKey

AZNAWXMYPBINIJ-KRWDZBQOSA-N

INCHI

1S/C20H18O4/c1-20(2)8-7-13-9-15-16(22)10-17(12-3-5-14(21)6-4-12)23-19(15)11-18(13)24-20/h3-9,11,17,21H,10H2,1-2H3/t17-/m0/s1

Isomeric SMILES

CC1(C=CC2=CC3=C(C=C2O1)O[C@@H](CC3=O)C4=CC=C(C=C4)O)C

PubChem CID

11515298

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Pyranoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoflavonoids
• Alternative Parents: Monohydroxyflavonoids Flavanones 4'-hydroxyflavonoids Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoflavonoid - 4'-hydroxyflavonoid - Flavanone - Hydroxyflavonoid - Monohydroxyflavonoid - Flavan - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Chromane - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoflavonoids. These are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.
• 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: 322.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 322.121 Da
• Monoisotopic Mass: 322.121 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• 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