5281650 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 56 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 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 12 13 13 13 15 15 15 16 17 17 18 18 20 20 20 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 12 16 28 14 39 11 19 40 21 41 8 10 11 15 16 11 12 14 17 18 14 19 20 22 31 32 21 21 33 19 34 23 35 36 24 37 25 38 26 27 29 30 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 56 8.1301 11.6602 6.3817 8.1301 4.6 11.6602 8.9961 9.8901 7.2641 8.9961 8.1301 7.2641 5.4641 6.3701 9.8785 10.7961 9.8901 6.3701 5.4641 4.6 10.7961 10.7387 3.732 10.7271 2.868 11.5873 9.8554 12.5282 2 2.8718 9.6597 9.2692 9.8829 6.3773 5.0003 4.2033 11.2792 3.7296 5.8484 4.6024 11.6578 11.9035 12.1206 11.2711 10.1592 9.3149 9.5516 12.2203 13.0663 12.8361 1.6921 1.4619 2.3079 3.4918 2.8742 2.2518 -2.2052 -0.181 0.8294 0.7948 -2.2293 -2.2293 -0.7052 -0.1705 -0.7052 -1.7052 -0.2052 -1.7052 -0.6844 -0.1705 0.8294 -0.6844 -2.2398 -2.2398 -1.726 -0.181 -1.726 1.3394 -0.6777 2.3393 -0.1743 2.8493 2.8293 -0.6777 -0.671 0.8256 1.4095 0.7147 -2.8598 -2.8598 0.2924 0.2955 1.0356 -1.2977 1.1456 -2.8493 -2.8493 2.316 3.1655 3.3826 3.3698 3.1331 2.2888 -1.2158 -0.9856 -0.1396 -0.1329 -0.9789 -1.2091 0.8233 1.4456 0.828 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 9 9 10 12 13 13 16 17 18 10 12 8 10 11 16 11 12 14 17 18 14 19 21 21 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 677 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C048098023206800006008802A05200000208002420000088010688C80D273686351A827963A5E0150BB907CAECFCCEA1000308001840004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-xanthenone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNRIZKKCNOBBMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.17293854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H26O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)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 2021.10.14 410.17293854 30 0 0 0 0 0 0 0 1 -1