668081 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 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 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 18 18 19 20 21 21 22 22 22 23 23 24 24 24 6 10 7 17 13 19 17 19 7 11 12 8 25 9 26 27 10 13 14 28 29 30 31 32 33 15 16 34 16 18 35 21 20 36 20 37 22 23 38 39 40 24 41 42 43 44 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 1 2 1 1 1 1 1 1 1 1 7 2 6 8 25 1 1 21 17 22 23 24 41 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 5.4983 3.7282 7.2422 4.6 8.1364 4.5923 4.5923 5.4983 6.3923 6.3923 3.5923 4.0956 7.2583 7.2583 8.1243 8.1243 3.732 9.0343 8.1403 9.0424 2.868 2 2.8718 3.7398 4.0547 5.9029 5.1047 3.5899 2.9723 3.5947 3.5575 3.7877 4.6337 7.2583 8.6613 9.5676 9.5805 1.6921 1.4619 2.3079 2.3361 4.0477 4.2779 3.4318 -2.3523 -0.2935 0.7238 1.2031 2.2516 -1.8385 -0.7969 -0.283 -0.8177 -1.8177 -1.8424 -2.7064 -0.3177 -2.3177 -0.8177 -1.8177 0.7065 -0.3108 1.2516 0.7308 1.2098 0.7131 2.2098 2.7064 -1.1058 0.1868 0.196 -1.2224 -1.8447 -2.4623 -2.3985 -3.2446 -3.0144 -2.9377 -2.1277 -0.627 1.0387 1.2513 0.4052 0.175 2.5218 2.1683 3.0144 3.2446 8 8 6 8 8 8 8 8 8 8 8 8 3 3 7 9 9 10 13 14 15 15 18 19 13 19 2 10 13 14 15 16 16 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000000000C54A09802320E80000400880220D208000208002020000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-methyl-2-butenoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(9<I>R</I>)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (<I>Z</I>)-2-methylbut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(9R)-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-methylbut-2-enoic acid [(9R)-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-9-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RRHCDWLSHIIIIT-NVWZYQMFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.13107373 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.13107373 24 1 1 0 1 1 0 0 1 -1