1.0 2010-04-08 22:13:47 UTC 2025-11-19 02:12:13 UTC FDB018557 (R)-Heraclenol 2'-(3-methylbutanoate) Constituent of Angelica archangelica (angelica). (R)-Heraclenol 2'-(3-methylbutanoate) is found in fats and oils, herbs and spices, and green vegetables. (R)-Heraclenol 2'-(3-methylbutanoate) (R)-Heraclenol 2'-O-(3-methylbutanoate) C21H24O7 388.4111 388.152203122 3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate 3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate 298-02-2 CC(C)CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3 AEXJMQYVIPHZDJ-UHFFFAOYSA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Psoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Benzofurans Carbonyl compounds Carboxylic acid esters Fatty acid esters Furans Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Tertiary alcohols 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Ether Fatty acid ester Fatty acyl Furan Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Psoralen Pyran Pyranone Tertiary alcohol logp 3.47 ALOGPS logs -4.07 ALOGPS solubility 3.34e-02 g/l ALOGPS logp 3.03 ChemAxon pka_strongest_acidic 14.23 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate ChemAxon average_mass 388.4111 ChemAxon mono_mass 388.152203122 ChemAxon smiles CC(C)CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O ChemAxon formula C21H24O7 ChemAxon inchi InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3 ChemAxon inchikey AEXJMQYVIPHZDJ-UHFFFAOYSA-N ChemAxon polar_surface_area 95.2 ChemAxon refractivity 101.09 ChemAxon polarizability 40.51 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21309 Specdb::CMs 46237 Specdb::CMs 162337 Specdb::MsMs 70479 Specdb::MsMs 70480 Specdb::MsMs 70481 Specdb::MsMs 128991 Specdb::MsMs 128992 Specdb::MsMs 128993 Specdb::MsMs 452256 Specdb::MsMs 452257 Specdb::MsMs 452258 Specdb::MsMs 2292153 Specdb::MsMs 2292154 Specdb::MsMs 2292155 Specdb::MsMs 2646027 Specdb::MsMs 2646028 Specdb::MsMs 2646029 HMDB39059 #<Reference:0x000055ce305a3cd8> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic