10904780 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 50 51 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 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 18 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 7 11 8 18 14 23 17 20 18 19 8 12 13 9 28 10 29 30 11 14 15 31 32 33 34 35 36 16 17 37 17 19 22 21 21 24 38 25 26 39 40 41 42 43 44 45 46 47 27 48 49 50 51 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 7 9 28 1 1 22 18 25 26 27 48 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 50 51 7.2901 9.0602 5.5301 3.7702 8.1884 3.7817 8.1962 8.1962 7.2901 6.3961 6.3961 9.1962 8.6928 5.5301 5.5301 4.6641 4.6641 9.0564 3.7702 2.8641 2.8641 9.9205 6.3961 2 10.7884 9.9166 9.0487 8.1926 7.6837 6.8855 9.1938 9.8162 9.1985 8.1547 9.0008 9.231 5.5301 2.3284 6.7062 6.9331 6.0862 1.6879 1.4643 2.3121 10.4805 11.3266 11.0964 10.4524 9.3566 8.5106 8.7408 -2.3523 -0.2935 0.6823 -2.3523 1.2031 0.7169 -1.8385 -0.7969 -0.283 -0.8177 -1.8177 -1.8424 -2.7064 -0.3177 -2.3177 -0.8177 -1.8177 0.7065 -0.283 -1.8385 -0.7969 1.2098 1.1823 -2.3418 0.7131 2.2098 2.7064 -0.1769 0.196 0.1868 -2.4623 -1.8447 -1.2224 -3.0144 -3.2446 -2.3985 -2.9377 -0.4848 0.6454 1.4923 1.7192 -1.8061 -2.6539 -2.8776 0.175 0.4052 1.2513 2.5218 3.2446 3.0144 2.1683 8 8 5 8 8 8 8 8 8 8 8 8 4 4 8 10 10 11 14 15 16 16 19 20 17 20 2 11 14 15 16 17 17 19 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000000000C54A09802320E800004008802A0D208000208002420000088010608C80D273684351A823960A5E0150AA987C8ECFCCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-methyl-2-butenoic acid [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g][1]benzopyran-3-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3<I>R</I>)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (<I>Z</I>)-2-methylbut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxidanylidene-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-methylbut-2-enoic acid [(3R)-6-keto-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-3-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24O6/c1-7-11(2)20(23)26-17-9-13-15(27-21(17,4)5)10-16-18(19(13)24-6)14(22)8-12(3)25-16/h7-8,10,17H,9H2,1-6H3/b11-7-/t17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QNOQNIIIQHXDAV-CGICMKJESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.15728848 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2OC)C(=O)C=C(O3)C)OC1(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=C3C(=C2OC)C(=O)C=C(O3)C)OC1(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.15728848 27 1 1 0 1 1 0 0 1 -1