1.0 2010-04-08 22:11:35 UTC 2019-11-26 03:11:05 UTC FDB015003 Alkhanol Constituent of Balsamita major (costmary). Alkhanol is found in tea and herbs and spices. [3S-(3alpha,3aalpha,5abeta,6alpha,8alpha,9bbeta)]-3a,4,5,5a,6,7,8,9b-Octahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2(3H)-one Alhanol Alkanol Alkhanol Isoerivanin C15H22O4 266.3328 266.151809192 6,8-dihydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one 6,8-dihydroxy-3,5a,9-trimethyl-3H,3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one 71241-93-5 CC1C2CCC3(C)C(O)CC(O)C(C)=C3C2OC1=O InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-11,13,16-17H,4-6H2,1-3H3 FTWSMHMWRDSQDU-UHFFFAOYSA-N belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Eudesmanolides, secoeudesmanolides, and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthofurans Organic oxides Oxacyclic compounds Secondary alcohols Sesquiterpenoids Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Eudesmanolide Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Tetrahydrofuran logp 1.00 ALOGPS logs -1.90 ALOGPS solubility 3.32e+00 g/l ALOGPS melting_point Mp 179-181° (172-174°) logp 0.74 ChemAxon pka_strongest_acidic 14.23 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6,8-dihydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one ChemAxon average_mass 266.3328 ChemAxon mono_mass 266.151809192 ChemAxon smiles CC1C2CCC3(C)C(O)CC(O)C(C)=C3C2OC1=O ChemAxon formula C15H22O4 ChemAxon inchi InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-11,13,16-17H,4-6H2,1-3H3 ChemAxon inchikey FTWSMHMWRDSQDU-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 70.03 ChemAxon polarizability 28.79 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19547 Specdb::CMs 44754 Specdb::CMs 157337 Specdb::MsMs 64188 Specdb::MsMs 64189 Specdb::MsMs 64190 Specdb::MsMs 121269 Specdb::MsMs 121270 Specdb::MsMs 121271 Specdb::MsMs 2287923 Specdb::MsMs 2287924 Specdb::MsMs 2287925 Specdb::MsMs 2647098 Specdb::MsMs 2647099 Specdb::MsMs 2647100 Specdb::NmrOneD 133958 Specdb::NmrOneD 133959 Specdb::NmrOneD 133960 Specdb::NmrOneD 133961 Specdb::NmrOneD 133962 Specdb::NmrOneD 133963 Specdb::NmrOneD 133964 Specdb::NmrOneD 133965 Specdb::NmrOneD 133966 Specdb::NmrOneD 133967 Specdb::NmrOneD 133968 Specdb::NmrOneD 133969 Specdb::NmrOneD 133970 Specdb::NmrOneD 133971 Specdb::NmrOneD 133972 Specdb::NmrOneD 133973 Specdb::NmrOneD 133974 Specdb::NmrOneD 133975 Specdb::NmrOneD 133976 Specdb::NmrOneD 133977 HMDB36152 #<Reference:0x000055ce31eb1900> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442