70678101 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 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 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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 19 19 19 20 20 21 21 22 22 22 24 24 24 25 25 26 27 27 28 28 29 29 30 16 23 18 57 23 26 62 6 8 10 11 7 31 32 9 33 34 13 14 12 35 36 37 38 39 40 41 42 15 43 44 16 45 18 46 19 47 48 17 18 20 22 49 50 21 51 23 24 52 53 54 25 55 56 26 27 28 29 58 30 59 30 60 61 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 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 56 57 58 59 60 61 62 8.9561 7.1962 10.7263 12.4545 5.4641 4.5981 4.5981 6.3301 3.732 4.9641 5.9641 3.732 7.1962 6.3301 2.866 8.0622 8.0622 7.1962 2.866 8.9561 9.8622 2 9.8622 10.7263 10.7224 11.5865 9.8545 11.5827 9.8506 10.7147 4.386 3.9875 4.8101 5.2087 3.52 3.1215 5.501 4.6541 4.4272 5.4272 6.2741 6.501 3.9441 4.3426 7.1962 5.7932 2.654 2.2554 3.0781 3.4766 8.949 1.69 1.4631 2.31 10.9406 11.3364 6.6592 9.3187 12.1184 9.3125 10.7123 12.9902 -0.0467 2.9879 -0.0362 3.0188 -0.0121 -0.5121 -1.5121 0.4879 -2.0121 0.854 -0.8781 -3.0121 -0.0121 1.4879 -3.5121 0.4879 1.4879 1.9879 -4.5121 2.0226 1.5088 -5.0121 0.4671 2.0121 3.0121 3.5154 3.5087 4.5154 4.5087 5.0121 0.0705 -0.6197 -2.0947 -1.4044 -1.4295 -2.1197 1.164 1.3909 0.544 -1.1881 -1.415 -0.5681 -3.5947 -2.9044 -0.6321 1.7979 -2.9294 -3.6197 -5.0947 -4.4044 2.6426 -4.4751 -5.3221 -5.549 1.4303 2.1221 3.2979 3.1967 4.8275 4.8167 5.6321 3.3308 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 13 14 16 17 17 20 21 25 25 26 27 28 29 16 23 13 14 16 18 17 18 20 21 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000306080000000000000814000001A00000800000E04809800320E80000600880220D208000208002020000888010608C80C273286311A827A20A5C01508B98788ECFCCFC0000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1,1-dimethyloctyl)-5-hydroxy-3-[(2-hydroxyphenyl)methyl]chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)-5-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1,1-dimethyloctyl)-5-hydroxy-3-salicyl-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H32O4/c1-4-5-6-7-10-13-26(2,3)20-16-23(28)21-15-19(25(29)30-24(21)17-20)14-18-11-8-9-12-22(18)27/h8-9,11-12,15-17,27-28H,4-7,10,13-14H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YNWOMOUVWNKICO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.23005950 30 0 0 0 0 0 0 0 1 -1