86472 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 34 34 4 14 24 33 33 5 6 12 7 35 36 10 37 38 9 39 40 9 11 18 41 42 43 13 44 45 15 46 47 48 49 50 14 20 21 16 51 52 17 53 54 19 25 55 56 57 58 22 59 60 24 27 23 28 26 61 62 24 30 63 64 65 29 66 67 68 69 70 71 72 73 31 32 74 75 76 77 78 79 80 81 82 83 34 84 85 86 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 6 5 12 2 1 8 9 11 18 41 1 1 17 16 19 25 55 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 7.2241 3.732 2.866 8.1301 9.1301 8.1301 9.6335 11.1368 10.6335 7.2241 12.1368 8.6268 6.3301 6.3301 12.6401 13.6401 14.1434 10.6401 15.1434 5.4641 5.4641 15.6468 4.5981 4.5981 13.6468 16.6468 5.4641 5.4641 17.1501 3.732 18.1501 16.6534 2.866 2 9.0201 9.7119 8.741 8.3392 9.7435 9.0517 10.5168 10.5234 11.2152 7.6177 6.8195 12.0268 12.7186 8.0887 8.9347 9.1649 12.7501 12.0583 13.5301 14.2219 14.4555 11.1783 10.3322 10.102 15.0334 15.7252 15.7568 15.065 14.1849 13.3389 13.1087 16.5367 17.2285 6.0841 5.4641 4.8441 4.8441 5.4641 6.0841 16.5301 3.422 3.1951 4.042 18.1477 18.7701 18.1525 17.1916 16.3455 16.1153 2.31 1.4631 1.69 -2.7889 -0.7543 -2.2543 -2.2751 -2.279 -1.2335 -1.4149 -0.5546 -1.4187 -0.7196 -0.5585 -3.143 -1.2543 -2.2543 0.3056 0.3018 1.1659 0.3133 1.162 -0.7543 -2.7543 2.0261 -2.2543 -1.2543 2.0338 2.0222 0.2457 -3.7543 2.8863 -2.7543 2.8825 3.7543 -1.2543 -0.7543 -2.8891 -2.4932 -1.3396 -0.6498 -0.8047 -1.2006 -0.5522 -2.0289 -1.633 -0.2406 -0.2498 -1.1686 -0.7728 -3.451 -3.6812 -2.8351 0.9158 0.5199 -0.3084 0.0875 1.7016 0.6213 0.8515 0.0054 0.5518 0.9477 2.6362 2.2404 2.3417 2.5719 1.7259 1.4121 1.8079 0.2457 0.8657 0.2457 -3.7543 -4.3743 -3.7543 2.8887 -2.2173 -3.0643 -3.2912 2.2625 2.8801 3.5025 4.0622 4.2924 3.4464 -0.2173 -0.4443 -1.2912 6 6 8 8 8 6 8 8 8 4 8 13 13 14 17 20 21 23 12 18 14 20 21 25 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000344000000000000000910000001A00000000000D44809800020E80000400880200D008000208002020000088000408880C262284301A823A20A4C01108A807C0C0F00EC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-2,5,7,8-tetramethyl-2-[(4<I>R</I>,8<I>R</I>)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZAKOWWREFLAJOT-CEFNRUSXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.39164552 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H52O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.39164552 34 3 3 0 0 0 0 0 1 -1