Viomellein - ≥96% , CAS No.55625-78-0

CAS: 55625-78-0 Cat. No.: V274777 Formula: C₃₀H₂₄O₁₁ Molecular Weight: 560.51 PubChem CID: 3033108

GRADE & PURITY ≥96%

Synonyms

(3R,3'R)-3,3',4,4'-TETRAHYDRO-9',10,10'-TRIHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL(8,8'-BI-1H-NAPHTHO(2,3-C)PYRAN)-1,1',6,9-TETRONE | 9R5RC7QX9B | (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3

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

(3R,3'R)-3,3',4,4'-TETRAHYDRO-9',10,10'-TRIHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL(8,8'-BI-1H-NAPHTHO(2,3-C)PYRAN)-1,1',6,9-TETRONE | 9R5RC7QX9B | (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-10-hydroxy-7-methoxy-3

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

Canonical Smiles

CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O

IUPAC Name

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

InChIKey

CKVKZAJXACTIEL-GHMZBOCLSA-N

INCHI

1S/C30H24O11/c1-10-5-12-7-14-9-16(38-3)21(25(33)17(14)24(32)18(12)29(36)40-10)22-27(35)20-15(23(31)28(22)39-4)8-13-6-11(2)41-30(37)19(13)26(20)34/h7-11,32-34H,5-6H2,1-4H3/t10-,11-/m1/s1

Isomeric SMILES

C[C@@H]1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C5=C(C6=C(C[C@H](OC6=O)C)C=C5C=C4OC)O)O

PubChem CID

3033108

Molecular Weight

560.51

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 Naphthols and derivatives 2-benzopyrans Anisoles Aryl ketones Quinones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Vinylogous acids Vinylogous esters Lactones Carboxylic acid esters Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - 1-naphthol - Benzopyran - Isochromane - Naphthalene - 2-benzopyran - Anisole - Phenol ether - Quinone - Aryl ketone - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyran - Vinylogous acid - Vinylogous ester - Carboxylic acid ester - Ketone - Lactone - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 560.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 560.132 Da
• Monoisotopic Mass: 560.132 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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