Picropodopyllotoxone - ≥99% , CAS No.477-48-5

CAS: 477-48-5 Cat. No.: P1033305 PubChem CID: 3083574

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
• IUPAC Name: (5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
• InChIKey: ISCQYPPCSYRZOT-MJXNMMHHSA-N
• INCHI: 1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
• Alternate CAS: 477-48-5
• PubChem CID: 3083574

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Lignan lactones

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Lignan lactones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignan lactones
• Alternative Parents: Aryltetralin lignans Furanonaphthodioxoles Tetralins Benzodioxoles Phenoxy compounds Anisoles Aryl alkyl ketones Methoxybenzenes Alkyl aryl ethers Gamma butyrolactones Oxolanes Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lignan lactone - 1-aryltetralin lignan - Linear furanonaphthodioxole - Naphthofuran - Tetralin - Benzodioxole - Anisole - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Gamma butyrolactone - Oxolane - Carboxylic acid ester - Ketone - Lactone - Organoheterocyclic compound - Acetal - Oxacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.
• 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

• Molecular Weight: 412.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 412.116 Da
• Monoisotopic Mass: 412.116 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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