1.0 2010-04-08 22:13:46 UTC 2025-11-19 02:12:00 UTC FDB018526 trans-Grandmarin Constituent of Citrus hybrids. trans-Grandmarin is found in citrus. Grandmarin; trans-form C15H16O6 292.2839 292.094688244 13,14-dihydroxy-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-4-one 13,14-dihydroxy-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-4-one 119239-48-4 COC1=CC2=C(C(O)C(O)C(C)(C)O2)C2=C1C=CC(=O)O2 InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3 RRUHFAXVNXSPNG-UHFFFAOYSA-N belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Angular pyranocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Aromatic heteropolycyclic compounds 1,2-diols 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Anisoles Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranochromenes Pyranones and derivatives Secondary alcohols 1,2-diol 1-benzopyran 2,2-dimethyl-1-benzopyran Alcohol Alkyl aryl ether Angular pyranocoumarin Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranochromene Pyranone Secondary alcohol logp 1.08 ALOGPS logs -2.08 ALOGPS solubility 2.46e+00 g/l ALOGPS logp 0.66 ChemAxon pka_strongest_acidic 12.58 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 13,14-dihydroxy-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-4-one ChemAxon average_mass 292.2839 ChemAxon mono_mass 292.094688244 ChemAxon smiles COC1=CC2=C(C(O)C(O)C(C)(C)O2)C2=C1C=CC(=O)O2 ChemAxon formula C15H16O6 ChemAxon inchi InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3 ChemAxon inchikey RRUHFAXVNXSPNG-UHFFFAOYSA-N ChemAxon polar_surface_area 85.22 ChemAxon refractivity 74.01 ChemAxon polarizability 29.01 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23977 Specdb::CMs 46216 Specdb::CMs 149805 Specdb::MsMs 55245 Specdb::MsMs 55246 Specdb::MsMs 55247 Specdb::MsMs 110358 Specdb::MsMs 110359 Specdb::MsMs 110360 Specdb::MsMs 2845736 Specdb::MsMs 2845737 Specdb::MsMs 2845738 Specdb::MsMs 2863353 Specdb::MsMs 2863354 Specdb::MsMs 2863355 HMDB0039030 Citrus Unknown generic