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(+)-Usnic acid from Usnea dasypoga - analytical standard, high purity , CAS No.7562-61-0
Basic Description
Synonyms
(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one | HMS3655H16 | (9aR)-4,8-diacetyl-1,3,9-trihydroxy-2,9a-dimethyl-7-oxo-9a-hydrobenzo[2,1-d]be nzo[b]furan | NCGC00017388-08 | trans,trans-2,4-Nonadienal, >=89%, FG | DTXSID00101
Specifications & Purity
analytical standard
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
INCHI
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
InChIKey
WEYVVCKOOFYHRW-GOSISDBHSA-N
Smiles
CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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H1909135