Xanthomegnin - ≥97% , CAS No.1685-91-2

CAS: 1685-91-2 Cat. No.: X275286 Fórmula: C₃₀H₂₂O₁₂ Peso molecular: 574.49 PubChem CID: 15519

GRADE & PURITY ≥97%

Synonyms

[8,2-c]pyran]-1,1',7,7',10,10'-hexone, 3,3',4,4'-tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-3,3'-dimethyl-, [R-(R*,R*)]- | DTXSID60937500 | J-010469 | Xanthomegnine | [8,2-c]pyran]-1,1',7,7',10,10'-hexone, 3,3',4,4'-tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-

Storage

Conservar a -20°C,Desecado

Shipped In

Hielera + almohadillas de hielo

Descripción general

Almacenar a -20°C. Almacenar en condiciones de desecación. El producto puede almacenarse hasta 12 meses.

Specifications

Sinónimos

[8,2-c]pyran]-1,1',7,7',10,10'-hexone, 3,3',4,4'-tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-3,3'-dimethyl-, [R-(R*,R*)]- | DTXSID60937500 | J-010469 | Xanthomegnine | [8,2-c]pyran]-1,1',7,7',10,10'-hexone, 3,3',4,4'-tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C,Desecado

Enviado en

Hielera + almohadillas de hielo

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC

IUPAC Name

10-hydroxy-8-(10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl)-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione

InChIKey

WICHONPZVIYWIJ-UHFFFAOYSA-N

INCHI

1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3

Isómeros SMILES

CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC

PubChem CID

15519

Peso molecular

574.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isochromanequinones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isochromanequinones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isochromanequinones
• Alternative Parents: Naphthopyranones Naphthoquinones 2-benzopyrans Quinones Aryl ketones Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous esters Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - Benzopyran - Isochromane - Naphthalene - 2-benzopyran - Aryl ketone - Quinone - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Dicarboxylic acid or derivatives - Benzenoid - Pyran - Vinylogous ester - Vinylogous acid - Lactone - Ketone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione 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

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO
• Peso molecular: 574.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 3
• Exact Mass: 574.111 Da
• Monoisotopic Mass: 574.111 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1