1.0 2010-04-08 22:09:28 UTC 2018-05-28 22:26:17 UTC FDB011106 Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate Constituent of the famine food Pandanus odoratissimus. Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate C13H14O4 234.2479 234.089208936 methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate COC(=O)C1=CC2=C(OC(C2O)C(C)=C)C=C1 InChI=1S/C13H14O4/c1-7(2)12-11(14)9-6-8(13(15)16-3)4-5-10(9)17-12/h4-6,11-12,14H,1H2,2-3H3 ZQTUKLOPEQEDKS-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Coumarans Organic compounds Organoheterocyclic compounds Coumarans Aromatic heteropolycyclic compounds Alkyl aryl ethers Benzenoids Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Coumaran Ether Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Secondary alcohol logp 1.87 ALOGPS logs -1.73 ALOGPS solubility 4.40e+00 g/l ALOGPS logp 1.97 ChemAxon pka_strongest_acidic 12.99 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate ChemAxon average_mass 234.2479 ChemAxon mono_mass 234.089208936 ChemAxon smiles COC(=O)C1=CC2=C(OC(C2O)C(C)=C)C=C1 ChemAxon formula C13H14O4 ChemAxon inchi InChI=1S/C13H14O4/c1-7(2)12-11(14)9-6-8(13(15)16-3)4-5-10(9)17-12/h4-6,11-12,14H,1H2,2-3H3 ChemAxon inchikey ZQTUKLOPEQEDKS-UHFFFAOYSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 62.18 ChemAxon polarizability 24.66 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13902 Specdb::CMs 43105 Specdb::CMs 147493 Specdb::MsMs 96972 Specdb::MsMs 96973 Specdb::MsMs 96974 Specdb::MsMs 161589 Specdb::MsMs 161590 Specdb::MsMs 161591 Specdb::MsMs 2331824 Specdb::MsMs 2331825 Specdb::MsMs 2331826 Specdb::MsMs 2630300 Specdb::MsMs 2630301 Specdb::MsMs 2630302 Specdb::NmrOneD 117998 Specdb::NmrOneD 117999 Specdb::NmrOneD 118000 Specdb::NmrOneD 118001 Specdb::NmrOneD 118002 Specdb::NmrOneD 118003 Specdb::NmrOneD 118004 Specdb::NmrOneD 118005 Specdb::NmrOneD 118006 Specdb::NmrOneD 118007 Specdb::NmrOneD 118008 Specdb::NmrOneD 118009 Specdb::NmrOneD 118010 Specdb::NmrOneD 118011 Specdb::NmrOneD 118012 Specdb::NmrOneD 118013 Specdb::NmrOneD 118014 Specdb::NmrOneD 118015 Specdb::NmrOneD 118016 Specdb::NmrOneD 118017 HMDB33109 #<Reference:0x000055ce300aaee8>