Diosbulbin G - ≥97% , CAS No.67567-15-1

CAS: 67567-15-1 Cat. No.: D1321241 PubChem CID: 329252

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC12CC(OC(=O)C1CC3C4C2CC(CC4C(=O)O3)O)C5=COC=C5
• IUPAC Name: 4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
• InChIKey: GFUMUSWDMNZQDZ-UHFFFAOYSA-N
• INCHI: 1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3
• Isomeric SMILES: CC12CC(OC(=O)C1CC3C4C2CC(CC4C(=O)O3)O)C5=COC=C5
• Alternate CAS: 67567-15-1
• PubChem CID: 329252
• NSC Number: 310635

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 Delta valerolactones Dicarboxylic acids and derivatives Gamma butyrolactones Oxanes Pyrans Heteroaromatic compounds Furans Tetrahydrofurans Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Naphthalene - Delta valerolactone - Delta_valerolactone - Dicarboxylic acid or derivatives - Gamma butyrolactone - Oxane - Pyran - Heteroaromatic compound - Cyclic alcohol - Furan - Tetrahydrofuran - Lactone - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - 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: 346.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 346.142 Da
• Monoisotopic Mass: 346.142 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1