1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:05 UTC FDB010770 (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol Constituent of calabash tree (Crescentia cujete) fruits. (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol is found in fruits. C21H40O9 436.5369 436.267232878 3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol 3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3 WKMBZTIVAJAWBA-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Fatty alcohols Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic heteromonocyclic compounds Acetals Hydrocarbon derivatives Monosaccharides Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Fatty alcohol Hydrocarbon derivative Monosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Primary alcohol Secondary alcohol Tetrahydrofuran logp 0.68 ALOGPS logs -2.04 ALOGPS solubility 4.00e+00 g/l ALOGPS logp 0.39 ChemAxon pka_strongest_acidic 12.79 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol ChemAxon average_mass 436.5369 ChemAxon mono_mass 436.267232878 ChemAxon smiles CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O ChemAxon formula C21H40O9 ChemAxon inchi InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3 ChemAxon inchikey WKMBZTIVAJAWBA-UHFFFAOYSA-N ChemAxon polar_surface_area 138.07 ChemAxon refractivity 107.82 ChemAxon polarizability 48.33 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21098 Specdb::CMs 42965 Specdb::CMs 135996 Specdb::CMs 143730 Specdb::MsMs 61593 Specdb::MsMs 61594 Specdb::MsMs 61595 Specdb::MsMs 118152 Specdb::MsMs 118153 Specdb::MsMs 118154 Specdb::MsMs 2362265 Specdb::MsMs 2362266 Specdb::MsMs 2362267 Specdb::MsMs 2600120 Specdb::MsMs 2600121 Specdb::MsMs 2600122 HMDB32798 #<Reference:0x000055ce3232d3f8> Fruits Unknown generic