10317265 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 47 48 49 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 6 1 1 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 20 20 21 22 22 23 24 25 25 25 26 26 26 27 27 27 8 12 9 21 10 19 15 23 19 21 23 9 13 14 10 28 11 29 12 15 16 30 31 32 33 34 35 17 18 36 18 22 37 20 25 26 38 27 24 39 24 40 41 42 43 44 45 46 47 48 49 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 2 8 10 28 1 1 10 3 9 11 29 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 47 48 49 5.5022 3.732 5.5138 7.2461 3.7818 2.8602 8.1403 4.5961 4.5961 5.5022 6.3961 6.3961 4.0995 3.5961 7.2622 7.2622 8.1282 8.1282 4.6536 4.6651 2.8641 9.0382 8.1441 9.0462 3.805 5.5369 2 4.5997 6.0433 3.5613 3.7915 4.6376 3.5938 2.9761 3.5985 7.2622 8.6651 4.6723 9.5715 9.5844 4.1211 3.2716 3.4888 5.8407 6.0774 5.2331 2.3121 1.4643 1.6879 -2.3675 -0.3087 0.7017 0.7086 0.7218 -1.8054 2.2364 -1.8537 -0.812 -0.2982 -0.8329 -1.8329 -2.7216 -1.8575 -0.3329 -2.3329 -0.8329 -1.8329 1.2117 2.2116 -0.8054 -0.326 1.2364 0.7156 2.7216 2.7016 -0.302 -0.1921 0.0045 -2.4137 -3.2598 -3.0296 -1.2375 -1.8599 -2.4775 -2.9529 -2.1429 2.8316 -0.6422 1.0235 3.2549 3.0378 2.1883 2.1611 3.0054 3.2421 0.2337 0.01 -0.8378 8 8 6 6 8 8 8 8 8 8 8 8 8 4 4 9 10 11 11 12 15 16 17 17 22 23 15 23 2 3 12 15 16 17 18 18 22 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 651 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 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000000000D54A09802320E80000400880220D208000208002020000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000100000000000000000 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] 2-methylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropanoic 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] 2-methylpropanoate 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] 2-methylpropanoate 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] 2-methylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropionic 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/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BUTUNJHEBGRWGK-QZTJIDSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.13655304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=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 CC(C)C(=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 2021.05.07 374.13655304 27 2 2 0 0 0 0 0 1 -1