4871 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 52 53 54 55 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 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 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 30 30 7 8 11 22 15 44 19 29 54 31 55 12 16 17 9 10 11 14 15 18 13 14 32 15 19 33 34 35 36 37 38 39 21 40 41 20 22 23 24 42 43 25 26 27 28 29 45 30 46 47 48 49 50 51 52 31 31 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 52 53 54 55 9.9085 6.3725 8.1325 6.3841 2.0024 2.0101 9.9166 8.9985 8.1325 8.9985 7.2665 9.0145 7.2665 8.1164 8.1325 10.4199 10.9165 9.8646 6.3725 5.4665 9.8646 5.4665 4.6024 10.7306 3.7344 4.6062 10.7306 11.5966 2.8703 3.7421 2.8742 9.0121 7.576 10.9556 10.732 9.8842 10.9142 11.5365 10.9189 10.4751 10.0766 9.3276 4.9307 8.6694 3.732 5.1444 10.1106 10.7306 11.3506 11.9066 12.1335 11.2866 3.7445 2 2.0125 1.3006 1.3284 -1.7063 -1.7409 -0.2404 -2.2404 2.3422 0.7937 1.2937 -0.2063 0.7937 2.863 -0.2063 2.3352 -0.7063 3.2063 2.3383 -0.7063 -0.7409 -0.2271 -1.7063 0.8145 -0.7304 -2.2063 -0.2338 -1.7304 -3.2063 -1.7063 -0.7371 -2.2338 -1.7371 3.483 2.639 2.8942 3.742 3.5183 1.7183 2.3359 2.9583 -0.8139 -0.1237 -2.0163 1.1266 -2.0163 0.3862 -2.0383 -3.2063 -3.8263 -3.2063 -2.2432 -1.3963 -1.1693 -2.8537 0.3796 -2.8604 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 10 11 13 13 19 20 23 23 25 26 29 30 11 22 9 10 11 15 13 15 19 20 22 25 26 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 792 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E0783800000000000000000000000000000000000000306081000000000000814000001A00000800000C44A098023206800006008802A05200000208002420000888010688C80D273686351A827961A5E01509B98788ECFCCE20000308000840004000061000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-pyrano[2,3-h][1]benzopyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,4-bis(oxidanyl)phenyl]-8,8-dimethyl-6-(3-methylbut-2-enyl)-5-oxidanyl-pyrano[2,3-h]chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GHCZYXUOYFOXIP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.15728848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H24O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.15728848 31 0 0 0 0 0 0 0 1 -1