1.0 2026-09-22 16:33:03 UTC 2026-09-22 16:33:03 UTC FDB118527 (+)-Calanolide A (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one C22H26O5 370.4388 370.178023942 (10R,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-2-one calanolide A CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2[C@@H](O)[C@H](C)[C@@H](C)O1 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 NIDRYBLTWYFCFV-FMTVUPSXSA-N belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Angular pyranocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Aromatic heteropolycyclic compounds 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranochromenes Pyranones and derivatives Secondary alcohols 1-benzopyran 2,2-dimethyl-1-benzopyran Alcohol Alkyl aryl ether Angular pyranocoumarin Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranochromene Pyranone Secondary alcohol coumarins cyclic ether delta-lactone organic heterotetracyclic compound secondary alcohol logp 4.18 ALOGPS logs -4.32 ALOGPS solubility 1.78e-02 g/l ALOGPS logp 3.79 ChemAxon pka_strongest_acidic 13.63 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (10R,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-2-one ChemAxon average_mass 370.4388 ChemAxon mono_mass 370.178023942 ChemAxon smiles CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2[C@@H](O)[C@H](C)[C@@H](C)O1 ChemAxon formula C22H26O5 ChemAxon inchi InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 ChemAxon inchikey NIDRYBLTWYFCFV-FMTVUPSXSA-N ChemAxon polar_surface_area 64.99 ChemAxon refractivity 104.11 ChemAxon polarizability 40.99 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 255771 Specdb::MsMs 255772 Specdb::MsMs 255773 Specdb::MsMs 275712 Specdb::MsMs 275713 Specdb::MsMs 275714