1.0 2010-04-08 22:15:25 UTC 2019-11-26 03:19:46 UTC FDB021021 3''-Chloro-3''-deoxytriphasiol Constituent of Triphasia trifolia (limeberry). 3''-Chloro-3''-deoxytriphasiol is found in fruits. 3''-Chloro-3''-deoxytriphasiol C19H23ClO5 366.836 366.123401553 7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one 7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one 157230-20-1 CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2 InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3 ABSHGVKRCLSRQK-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Alkyl chlorides Benzenoids Chlorohydrins Heteroaromatic compounds Hydrocarbon derivatives Ketones Lactones Organic oxides Organochlorides Oxacyclic compounds Pyranones and derivatives Secondary alcohols 1-benzopyran Alcohol Alkyl aryl ether Alkyl chloride Alkyl halide Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Chlorohydrin Coumarin Ether Halohydrin Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Secondary alcohol logp 3.20 ALOGPS logs -4.53 ALOGPS solubility 1.07e-02 g/l ALOGPS logp 3.57 ChemAxon pka_strongest_acidic 12.92 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one ChemAxon average_mass 366.836 ChemAxon mono_mass 366.123401553 ChemAxon smiles CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2 ChemAxon formula C19H23ClO5 ChemAxon inchi InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3 ChemAxon inchikey ABSHGVKRCLSRQK-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 96.43 ChemAxon polarizability 37.59 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23294 Specdb::CMs 47139 Specdb::CMs 131624 Specdb::CMs 139358 Specdb::MsMs 317671 Specdb::MsMs 317672 Specdb::MsMs 317673 Specdb::MsMs 364204 Specdb::MsMs 364205 Specdb::MsMs 364206 Specdb::MsMs 3037742 Specdb::MsMs 3037743 Specdb::MsMs 3037744 Specdb::MsMs 3105704 Specdb::MsMs 3105705 Specdb::MsMs 3105706 HMDB41136 #<Reference:0x000055ce32b9ce08> Fruits Unknown generic