(+)-Usnic acid from Usnea dasypoga - 10mM in DMSO , CAS No.7562-61-0

CAS: 7562-61-0 Cat. No.: U425844 Molecular Weight: 344.32 Beilstein Registry Number: 96698 EC Number: 231-456-0 PubChem CID: 442614

GRADE & PURITY 10mM in DMSO

Synonyms

(+)-Usnic acid|(+)-Usniacin|7562-61-0|(-)-Usnic acid|(S)-Usnic acid|d-Usnic acid|CHEBI:122|(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one|MFCD00016878|(R)-1,1'-(1,7,9-trihydroxy-8,9b-dimethyl-3-oxo-3,9b-dihydrodibenzo[b,d]fu

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

(+)-Usnic acid | (+)-Usniacin | 7562-61-0 | (-)-Usnic acid | (S)-Usnic acid | d-Usnic acid | CHEBI:122 | (9bR)-2, 6-diacetyl-1, 7, 9-trihydroxy-8, 9b-dimethyldibenzo[b, d]furan-3(9bH)-one | MFCD00016878 | (R)-1, 1'-(1, 7, 9-trihydroxy-8, 9b-dimethyl-3-oxo-3, 9b-dihydrodibenzo[b, d]fu

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
• IUPAC Name: (9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
• InChIKey: WEYVVCKOOFYHRW-GOSISDBHSA-N
• INCHI: 1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
• Isomeric SMILES: CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
• WGK Germany: 3
• RTECS: HP5295050
• PubChem CID: 442614
• Molecular Weight: 344.32
• Beilstein: 96698
• Reaxy-Rn: 96698

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Acetophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Acetophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetophenones
• Alternative Parents: Coumarans Aryl alkyl ketones Vinylogous acids Polyols Oxacyclic compounds Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetophenone - Coumaran - Aryl ketone - Aryl alkyl ketone - Vinylogous acid - Ketone - Oxacycle - Polyol - Enol - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
• External Descriptors: Dibenzofurans, griseofulvins, dibenzopyrans and xanthones

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

• Melt Point(°C): 201-203°C
• Molecular Weight: 344.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 344.09 Da
• Monoisotopic Mass: 344.09 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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