1.0 2019-09-16 21:23:16 UTC 2019-11-26 03:24:13 UTC FDB093557 A-Homo-3a-oxa-5beta-olean-12-en-3-one-28-oic acid C30H46O4 470.694 470.339609961 (1R,2S,5S,10R,14R,15R,21S)-1,2,8,8,15,20,20-heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-11-ene-5-carboxylic acid (1R,2S,5S,10R,14R,15R,21S)-1,2,8,8,15,20,20-heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-11-ene-5-carboxylic acid [H][C@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)34-26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22-,27+,28-,29-,30+/m1/s1 IVNWEUTZHBKHJJ-RKYSZQOTSA-N belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Lactones Organic compounds Organoheterocyclic compounds Lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxepanes Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxepane logp 7.30 ALOGPS logs -6.10 ALOGPS solubility 3.75e-04 g/l ALOGPS logp 6.38 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -7 ChemAxon iupac (1R,2S,5S,10R,14R,15R,21S)-1,2,8,8,15,20,20-heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-11-ene-5-carboxylic acid ChemAxon average_mass 470.694 ChemAxon mono_mass 470.339609961 ChemAxon smiles [H][C@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@@]3([H])CC[C@@]12C)C(O)=O ChemAxon formula C30H46O4 ChemAxon inchi InChI=1S/C30H46O4/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)34-26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22-,27+,28-,29-,30+/m1/s1 ChemAxon inchikey IVNWEUTZHBKHJJ-RKYSZQOTSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 133.97 ChemAxon polarizability 55.1 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1288828 Specdb::MsMs 1288829 Specdb::MsMs 1288830 Specdb::MsMs 1403584 Specdb::MsMs 1403585 Specdb::MsMs 1403586 Specdb::MsMs 3609391 Specdb::MsMs 3609392 Specdb::MsMs 3609393 Specdb::MsMs 3609394 Specdb::MsMs 3609395 Specdb::MsMs 3609396 Albizia gummifera Type 1 Albizia gummifera