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16-Oxokahweol - ≥98% (HPLC), high purity , CAS No.108664-99-9
Basic Description
Synonyms
(3bS,5aS,8R,10aR,10bS)-3b,4,5,8,9,10,10a,10b-Octahydro-10b-methyl-5a,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7(6H)-one | 12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-one | PD131630 | 12-methyl-8-oxapentacyclo[14.2
Specifications & Purity
≥98%(HPLC)
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Naphthofurans
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Naphthofurans
Alternative Parents
Heteroaromatic compounds Furans Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Naphthofuran - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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.
Names and Identifiers
IUPAC Name
12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-one
INCHI
InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3
InChIKey
ZUHATORLUREVSD-UHFFFAOYSA-N
Smiles
CC12C=CC3=C(C1CCC45C2CCC(C4)C(=O)C5)C=CO3
Isomeric SMILES
CC12C=CC3=C(C1CCC45C2CCC(C4)C(=O)C5)C=CO3
PubChem CID
5157251
Molecular Weight
282.38
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
282.400 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
282.162 Da
Monoisotopic Mass
282.162 Da
Topological Polar Surface Area
30.200 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
524.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
5
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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