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8-geranyloxypsoralen - Reagent Grade, high purity , CAS No.71612-25-4
Basic Description
Synonyms
MLS002472920 | 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one | SCHEMBL4538668 | CHEBI:174547 | NCGC00142593-01 | NSC 7606 | MFCD00869738 | MS-25150 | PD125655 | (E)-9-((3,7-Dimethyl-2,6-octadienyl)oxy)-7H-furo(3,2-g)(1)benzopyran-
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Terpene lactones
Intermediate Tree Nodes
Not available
Direct Parent
Terpene lactones
Alternative Parents
Psoralens Aromatic monoterpenoids 1-benzopyrans Benzofurans Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Terpene lactone - Linear furanocoumarin - Furanocoumarin - Psoralen - Coumarin - Benzopyran - 1-benzopyran - Monoterpenoid - Aromatic monoterpenoid - Benzofuran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
INCHI
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKey
SOVNCTNQAWWYAQ-OQLLNIDSSA-N
Smiles
CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C
Isomeric SMILES
CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C
Molecular Weight
338.4
Reaxy-Rn
1353186
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1353186&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
338.400 g/mol
XLogP3
5.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
338.152 Da
Monoisotopic Mass
338.152 Da
Topological Polar Surface Area
48.700 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
570.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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