10904483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 21 21 22 22 22 23 24 25 25 25 26 26 26 8 12 9 19 10 20 15 23 19 20 23 9 13 14 10 27 11 28 12 15 16 29 30 31 32 33 34 17 18 35 18 21 36 25 22 24 37 26 38 39 24 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 2 8 10 27 1 1 10 3 9 11 28 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.5022 3.732 5.5138 7.2461 2.8602 3.7818 8.1403 4.5961 4.5961 5.5022 6.3961 6.3961 4.0995 3.5961 7.2622 7.2622 8.1282 8.1282 2.8641 4.6536 9.0382 4.6651 8.1441 9.0462 2 3.805 4.5997 6.0433 3.5613 3.7915 4.6376 3.5938 2.9761 3.5985 7.2622 8.6651 9.5715 5.2744 4.8839 9.5844 2.3121 1.4643 1.6879 4.1211 3.2716 3.4888 -2.3675 -0.3087 0.7017 0.7086 -1.8054 0.7218 2.2364 -1.8537 -0.812 -0.2982 -0.8329 -1.8329 -2.7216 -1.8575 -0.3329 -2.3329 -0.8329 -1.8329 -0.8054 1.2117 -0.326 2.2116 1.2364 0.7156 -0.302 2.7216 -0.1921 0.0045 -2.4137 -3.2598 -3.0296 -1.2375 -1.8599 -2.4775 -2.9529 -2.1429 -0.6422 2.0969 2.7918 1.0235 0.2337 0.01 -0.8378 3.2549 3.0378 2.1883 8 8 6 6 8 8 8 8 8 8 8 8 8 4 4 9 10 11 11 12 15 16 17 17 21 23 15 23 2 3 12 15 16 17 18 18 21 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 623 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000000000C54A09802320E80000400880220D208000208002020000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 propanoic acid [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f][1]benzopyran-10-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9<I>R</I>,10<I>R</I>)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 propionic acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-10-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(26-19(3,4)18(17)23-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3/t17-,18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IGMRYMQUDCGCFD-QZTJIDSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.12090297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.12090297 26 2 2 0 0 0 0 0 1 -1