Diosbulbin D , CAS No.66756-57-8

CAS: 66756-57-8 Cat. No.: D1333377 PubChem CID: 100021

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5
• IUPAC Name: 8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione
• InChIKey: FJCWYLRNGKSUCH-UHFFFAOYSA-N
• INCHI: 1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3
• Isomeric SMILES: CC12CC(OC(=O)C1CC(=O)C3C2CC4CC3C(=O)O4)C5=COC=C5
• Alternate CAS: 66756-57-8
• PubChem CID: 100021
• NSC Number: 310637

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenes Oxepanes Delta valerolactones Pyrans Oxanes Gamma butyrolactones Dicarboxylic acids and derivatives Tetrahydrofurans Heteroaromatic compounds Furans Ketones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Naphthalene - Caprolactone - Delta valerolactone - Delta_valerolactone - Oxepane - Dicarboxylic acid or derivatives - Gamma butyrolactone - Oxane - Pyran - Heteroaromatic compound - Furan - Tetrahydrofuran - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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: 344.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 344.126 Da
• Monoisotopic Mass: 344.126 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 644.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1