8238 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 57 58 59 60 61 62 8 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 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 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 9 9 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 18 18 19 20 20 20 21 22 23 23 24 24 24 25 25 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 10 43 12 17 46 22 31 19 21 55 26 56 27 10 12 14 15 11 16 17 13 17 19 33 34 35 36 37 38 18 39 40 21 22 20 24 41 42 23 25 26 27 29 44 45 26 47 28 30 48 49 50 51 52 32 53 54 57 58 59 60 61 62 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 57 58 59 60 61 62 6.9653 10.4294 8.6973 5.6797 10.4294 6.2812 3.0261 4.9544 8.6973 7.8313 7.8313 9.5634 9.5634 9.1973 8.1973 6.9653 8.6973 5.9805 10.4294 11.2954 5.6384 5.3377 4.6537 12.1614 4.3529 4.0109 4.3116 3.3268 13.0275 2.9847 5.0369 2 9.7343 9.5073 8.6604 8.7343 7.8873 7.6604 6.8223 6.7532 11.6939 10.8969 6.9653 11.7629 12.56 9.2343 3.9544 3.3268 2.7162 13.3375 13.5644 12.7175 2.9848 3.5953 6.8918 2.6275 5.5119 4.6384 4.562 1.8923 1.3894 2.1077 2.3238 2.3238 -0.6762 1.8559 -0.6762 -1.5556 -0.3708 -2.6689 2.3238 1.8238 0.8238 1.8238 0.8238 3.1898 3.1898 0.3238 0.3238 0.1502 0.3238 0.8238 -0.7894 0.9162 -0.9632 0.3238 0.7426 -0.1971 -1.9028 -2.0765 0.8238 -3.0161 2.622 -3.1898 2.8798 3.7268 3.4998 3.4998 3.7268 2.8798 -0.2795 0.9064 1.2988 1.2988 2.9438 -0.1511 -0.1511 -0.9862 1.2175 -1.4565 -1.9688 0.2869 1.1338 1.3608 -3.6361 -3.1238 -1.4479 0.1042 3.0205 3.0969 2.2234 -2.5793 -3.2976 -3.8004 8 8 8 8 8 8 18 18 21 22 23 25 21 22 23 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000304000000000000000010000001A00000800000E048098023206800006008802A05200000208002420000088010608C80C27368E341A80716025E01508B90788ECECCF20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxy-phenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-dihydroxy-6-methoxy-3-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(1-oxobutyl)-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butanoyl-4-[[3-butanoyl-6-methoxy-2,4-bis(oxidanyl)phenyl]methyl]-6,6-dimethyl-3,5-bis(oxidanyl)cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyryl-4-(3-butyryl-2,4-dihydroxy-6-methoxy-benzyl)-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-30H,6-10H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDIZFCKCCMUFFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.19406791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H30O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.19406791 32 0 0 0 0 0 0 0 1 -1