1.0 2020-04-02 17:43:28 UTC 2020-04-02 17:43:30 UTC FDB097266 dehydrokahweol C20H24O2 296.41 296.177630013 {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol C[C@@]12C=CC3=C(C=CO3)[C@@H]1CC[C@]13C[C@H](CC[C@H]21)C(CO)=C3 InChI=1S/C20H24O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h5-7,9,11,13,16,18,21H,2-4,8,10,12H2,1H3/t13-,16-,18+,19+,20+/m0/s1 NHWSMZVXULVGOK-ASEVCOPASA-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 Furans Heteroaromatic compounds Hydrocarbon derivatives Oxacyclic compounds Primary alcohols Alcohol Aromatic heteropolycyclic compound Furan Heteroaromatic compound Hydrocarbon derivative Naphthofuran Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol logp 4.41 ALOGPS logs -4.50 ALOGPS solubility 9.38e-03 g/l ALOGPS logp 3.23 ChemAxon pka_strongest_acidic 17.1 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol ChemAxon average_mass 296.41 ChemAxon mono_mass 296.177630013 ChemAxon smiles C[C@@]12C=CC3=C(C=CO3)[C@@H]1CC[C@]13C[C@H](CC[C@H]21)C(CO)=C3 ChemAxon formula C20H24O2 ChemAxon inchi InChI=1S/C20H24O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h5-7,9,11,13,16,18,21H,2-4,8,10,12H2,1H3/t13-,16-,18+,19+,20+/m0/s1 ChemAxon inchikey NHWSMZVXULVGOK-ASEVCOPASA-N ChemAxon polar_surface_area 33.37 ChemAxon refractivity 88.91 ChemAxon polarizability 34.12 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1288000 Specdb::MsMs 1288001 Specdb::MsMs 1288002 Specdb::MsMs 1402774 Specdb::MsMs 1402775 Specdb::MsMs 1402776 Milk (Cow) Type 2 specific 119.3875 378.0 0.55 uM