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Small Molecules & Compound Libraries
Signaling Pathways
Vitamin D Related/Nuclear Receptor
Estrogen Receptor/ERR
1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran - 50% in diethyl phthalate solution, high purity , CAS No.1222-05-5
1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran - 50% in diethyl phthalate solution, high purity , CAS No.1222-05-5
Basic Description
Synonyms
HHCB | Abbalide | Galoxolide | hexamethylindanopyran | Galaxolide | 4,6,6,7,8,8-Hexamethyl-1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene | Pearlide | Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-
Specifications & Purity
50% in diethyl phthalate solution
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
2-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
2-benzopyrans
Alternative Parents
Indanes Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-benzopyran - Indane - Benzenoid - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
External Descriptors
organic heterotricyclic compound - isochromenes
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)
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
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene
INCHI
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3
InChIKey
ONKNPOPIGWHAQC-UHFFFAOYSA-N
Smiles
CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
Isomeric SMILES
CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
WGK Germany
2
Molecular Weight
258.4
Reaxy-Rn
8147764
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8147764&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.5215
Boil Point(°C)
304°C
Molecular Weight
258.399 g/mol
XLogP3
4.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
258.198 Da
Monoisotopic Mass
258.198 Da
Topological Polar Surface Area
9.200 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
357.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Alternative Products
1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran solution
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