(-)-Praeruptorin B - Moligand™,≥98% , CAS No.4970-26-7

CAS: 4970-26-7 Cat. No.: P768489 Fórmula: C₂₄H₂₆O₇ Peso molecular: 426.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

(-)-Anomalin | (9R,10R)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2Z,2'Z)-bis(2-methylbut-2-enoate)

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Visão geral

(-)-Praeruptorin B is a coumarin derivative isolated from the root of Angelica anomala

Specifications

Sinónimos

(-)-Anomalin | (9R,10R)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2Z,2'Z)-bis(2-methylbut-2-enoate)

Especificações e pureza

Moligand™,≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C

IUPAC Name

[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate

InChIKey

PNTWXEIQXBRCPS-IOWUNYDSSA-N

INCHI

1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1

SMILES isoméricas

C/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C

Termos de entrada MeSH

anomalin;anomalin, (9alpha(E),10alpha(E));anomalin, (9S-(9alpha(Z),10alpha(Z)))-isomer;anomalin, (Z,Z)-isomer;praeruptorin B

Peso molecular

426.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: Pyranochromenes 2,2-dimethyl-1-benzopyrans Pyranones and derivatives Fatty acid esters Alkyl aryl ethers Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Fatty acid ester - Pyranone - Dicarboxylic acid or derivatives - Pyran - Fatty acyl - Benzenoid - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 426.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 426.168 Da
• Monoisotopic Mass: 426.168 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 835.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1