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

CAS: 1685-91-2 Cat. No.: X275286 Formula: C₃₀H₂₂O₁₂ Molecular Weight: 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

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

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-

Specifications & Purity

≥97%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Canonical 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

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

Isomeric 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

Molecular Weight

574.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 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