1.0 2020-04-02 17:43:23 UTC 2020-04-02 17:43:24 UTC FDB097265 dehydrocafestol C43H86NO8P 776.134 775.609105731 {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol {12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 YJWIMUXYXBHXDA-VQJSHJPSSA-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 Benzofurans Furans Heteroaromatic compounds Hydrocarbon derivatives Oxacyclic compounds Primary alcohols Alcohol Aromatic heteropolycyclic compound Benzofuran Furan Heteroaromatic compound Hydrocarbon derivative Naphthofuran Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol logp 4.20 ALOGPS logs -4.54 ALOGPS solubility 8.67e-03 g/l ALOGPS logp 3.35 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),6,17-trien-17-yl}methanol ChemAxon average_mass 776.134 ChemAxon mono_mass 775.609105731 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C43H86NO8P ChemAxon inchi InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 ChemAxon inchikey YJWIMUXYXBHXDA-VQJSHJPSSA-N ChemAxon polar_surface_area 33.37 ChemAxon refractivity 87.95 ChemAxon polarizability 34.32 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1315726 Specdb::MsMs 1315727 Specdb::MsMs 1315728 Specdb::MsMs 1430191 Specdb::MsMs 1430192 Specdb::MsMs 1430193 Milk (Cow) Type 2 specific 59.936125 378.0 0.2 uM