97788 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 8 8 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 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 5 9 20 40 4 6 7 8 5 21 22 10 11 9 12 13 14 23 24 25 15 26 27 28 29 30 31 16 32 18 33 19 34 17 35 17 36 37 20 38 20 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 3 4 6 7 8 3 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 4.666 6.666 4.666 5.5321 5.5321 3.8 5.166 4.166 3.8 6.0321 6.5321 2.9061 6.166 4.666 2.9061 2 2 6.666 5.166 6.166 6.1426 5.7441 4.703 3.856 3.6291 5.4951 6.3421 6.569 6.5321 7.1521 6.5321 2.9132 6.476 4.046 2.9132 1.4643 1.4643 7.286 4.856 6.356 -2.8175 2.6466 -0.8175 -1.3175 -2.3175 -1.3175 0.0485 0.0485 -2.3175 -3.1835 -2.3175 -0.7828 0.0485 0.9145 -2.8522 -1.2967 -2.3383 0.9145 1.7806 1.7806 -1.4252 -0.7349 0.3585 0.5855 -0.2615 -3.4935 -3.7205 -2.8735 -2.9375 -2.3175 -1.6975 -0.1629 -0.4884 0.9145 -3.4721 -0.9846 -2.6504 0.9145 2.3175 3.1835 3 8 8 8 8 8 8 8 8 8 8 8 8 3 6 6 7 7 9 12 13 14 15 16 18 19 8 9 12 13 14 15 16 18 19 17 17 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 343 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000346080000000000000914000001A00000800000E448098003206800006008002204200000208002020000888000608880C262286311A827820A4C01108B80780C0F00FA0000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2,4-trimethylchroman-4-yl)phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2,4-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2,4-trimethyl-3<I>H</I>-chromen-4-yl)phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,2,4-trimethylchroman-4-yl)phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KXYDGGNWZUHESZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.146329876 20 1 0 1 0 0 0 0 1 -1