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

CAS: 4970-26-7 Cat. No.: P768489 Formula: C₂₄H₂₆O₇ Peso molecolare: 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

Panoramica

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

Specifications

Sinonimi

(-)-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)

Specifiche e purezza

Moligand™,≥98%

Condizioni di conservazione di stoccaggio

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

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: 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
• Termini MeSH: anomalin;anomalin, (9alpha(E),10alpha(E));anomalin, (9S-(9alpha(Z),10alpha(Z)))-isomer;anomalin, (Z,Z)-isomer;praeruptorin B
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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