1.0 2010-04-08 22:05:06 UTC 2025-11-18 22:32:54 UTC FDB001782 3beta-Chlorodehydrocostuslactone 3beta-chlorodehydrocostuslactone belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. 3beta-chlorodehydrocostuslactone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3beta-chlorodehydrocostuslactone can be found in sweet bay, which makes 3beta-chlorodehydrocostuslactone a potential biomarker for the consumption of this food product. C15H17ClO2 264.747 264.091707495 (3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one (3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-octahydroazuleno[4,5-b]furan-2-one 272780-97-9 [H][C@@]12CCC(=C)[C@]3([H])C[C@H](Cl)C(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 XVGIEOUYQLZGPH-PEDHHIEDSA-N belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Guaianolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Alkyl chlorides Carbonyl compounds Enoate esters Gamma butyrolactones Guaianes Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organochlorides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Alkyl chloride Alkyl halide Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Gamma butyrolactone Guaiane sesquiterpenoid Guaianolide-skeleton Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran logp 3.14 ALOGPS logs -3.46 ALOGPS solubility 9.20e-02 g/l ALOGPS logp 3.2 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one ChemAxon average_mass 264.747 ChemAxon mono_mass 264.091707495 ChemAxon smiles [H][C@@]12CCC(=C)[C@]3([H])C[C@H](Cl)C(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C ChemAxon formula C15H17ClO2 ChemAxon inchi InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 ChemAxon inchikey XVGIEOUYQLZGPH-PEDHHIEDSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 70.54 ChemAxon polarizability 27.67 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61209 Specdb::MsMs 61210 Specdb::MsMs 61211 Specdb::MsMs 117693 Specdb::MsMs 117694 Specdb::MsMs 117695 Specdb::MsMs 3598447 Specdb::MsMs 3598448 Specdb::MsMs 3598449 Specdb::MsMs 3598450 Specdb::MsMs 3598451 Specdb::MsMs 3598452 Sweet bay Type 1 specific Laurus nobilis 85223