1.0 2010-04-08 22:09:48 UTC 2025-11-18 23:30:40 UTC FDB011744 (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside Constituent of Foeniculum vulgare (fennel). (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside is found in herbs and spices. C16H28O7 332.3893 332.18350325 2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-({4-hydroxy-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 240495-81-2 CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 HVTLBEUPVKSBIB-UHFFFAOYSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Bicyclic monoterpenoids Cyclic alcohols and derivatives Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Bicyclic monoterpenoid Cyclic alcohol Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide Monoterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Terpene glycoside Thujane monoterpenoid logp -0.90 ALOGPS logs -1.06 ALOGPS solubility 2.90e+01 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 332.3893 ChemAxon mono_mass 332.18350325 ChemAxon smiles CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C16H28O7 ChemAxon inchi InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 ChemAxon inchikey HVTLBEUPVKSBIB-UHFFFAOYSA-N ChemAxon polar_surface_area 119.61 ChemAxon refractivity 79.44 ChemAxon polarizability 34.81 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9615 Specdb::CMs 43406 Specdb::CMs 161768 Specdb::NmrOneD 121278 Specdb::NmrOneD 121279 Specdb::NmrOneD 121280 Specdb::NmrOneD 121281 Specdb::NmrOneD 121282 Specdb::NmrOneD 121283 Specdb::NmrOneD 121284 Specdb::NmrOneD 121285 Specdb::NmrOneD 121286 Specdb::NmrOneD 121287 Specdb::NmrOneD 121288 Specdb::NmrOneD 121289 Specdb::NmrOneD 121290 Specdb::NmrOneD 121291 Specdb::NmrOneD 121292 Specdb::NmrOneD 121293 Specdb::NmrOneD 121294 Specdb::NmrOneD 121295 Specdb::NmrOneD 121296 Specdb::NmrOneD 121297 Specdb::MsMs 67848 Specdb::MsMs 67849 Specdb::MsMs 67850 Specdb::MsMs 125748 Specdb::MsMs 125749 Specdb::MsMs 125750 Specdb::MsMs 2677650 Specdb::MsMs 2677651 Specdb::MsMs 2677652 Specdb::MsMs 3030668 Specdb::MsMs 3030669 Specdb::MsMs 3030670 HMDB33644 #<Reference:0x000055ce3209c490> Herbs and Spices Unknown generic