1.0 2020-04-02 17:33:43 UTC 2020-04-02 17:33:44 UTC FDB097209 16-o-methylkahweol C10H19N5S 241.356 241.136116323 (1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-ol (1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-ol CCN=C1N=C(NC(C)(C)C)NC(SC)=N1 InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) IROINLKCQGIITA-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthofurans. Naphthofurans 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. Naphthofurans Organic compounds Organoheterocyclic compounds Naphthofurans Aromatic heteropolycyclic compounds Cyclic alcohols and derivatives Furans Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Oxacyclic compounds Aromatic heteropolycyclic compound Cyclic alcohol Furan Hemiacetal Heteroaromatic compound Hydrocarbon derivative Naphthofuran Organic oxygen compound Organooxygen compound Oxacycle logp 3.50 ALOGPS logs -4.51 ALOGPS solubility 9.82e-03 g/l ALOGPS logp 3.43 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-ol ChemAxon average_mass 241.356 ChemAxon mono_mass 241.136116323 ChemAxon smiles CCN=C1N=C(NC(C)(C)C)NC(SC)=N1 ChemAxon formula C10H19N5S ChemAxon inchi InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) ChemAxon inchikey IROINLKCQGIITA-UHFFFAOYSA-N ChemAxon polar_surface_area 42.6 ChemAxon refractivity 89.71 ChemAxon polarizability 35.57 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1299934 Specdb::MsMs 1299935 Specdb::MsMs 1299936 Specdb::MsMs 1414531 Specdb::MsMs 1414532 Specdb::MsMs 1414533 Milk (Cow) Type 2 specific 71.05966 252.0 0.0083 uM Robusta coffee Type 1 specific Coffea canephora 49390