9938056 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 87 88 89 90 91 92 93 94 95 96 97 98 99 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 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 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 37 37 37 38 38 38 40 40 40 41 41 7 17 26 36 36 39 40 39 41 99 8 9 15 10 42 43 13 44 45 12 46 47 12 14 21 48 49 50 16 51 52 18 53 54 55 56 57 17 22 23 19 58 59 20 60 61 24 28 62 63 64 65 26 30 25 31 27 66 67 26 33 29 68 69 70 71 72 32 73 74 75 76 77 78 79 80 34 35 81 82 83 84 85 86 87 88 89 90 37 38 91 92 39 93 94 41 95 96 97 98 1 1 1 1 2 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 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 15 2 1 11 12 14 21 48 1 1 20 19 24 28 62 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 87 88 89 90 91 92 93 94 95 96 97 98 99 12.9572 9.4651 8.5991 5.135 6.001 2.5369 13.8632 14.8632 13.8632 15.3666 16.8699 16.3665 12.9572 17.8699 14.3599 12.0632 12.0632 18.3732 19.3732 19.8765 16.3732 11.1972 11.1972 20.8765 10.3312 10.3312 21.3799 19.3799 22.3799 11.1972 11.1972 22.8832 9.4651 23.8832 22.3865 8.5991 7.7331 6.8671 6.001 4.269 3.403 14.7532 15.445 14.4741 14.0723 15.4766 14.7848 17.1819 16.2565 16.9483 13.3508 12.5526 17.7599 18.4517 13.8218 14.6678 14.898 18.4832 17.7914 19.2632 19.955 20.1886 16.9113 16.0653 15.8351 20.7665 21.4583 21.4899 20.7981 19.918 19.0719 18.8417 22.2698 22.9616 11.8172 11.1972 10.5772 10.5772 11.1972 11.8172 22.2632 9.1551 8.9282 9.7751 23.8808 24.5032 23.8856 22.9247 22.0786 21.8484 8.1316 7.3346 6.4685 7.2656 4.6675 3.8705 3.0044 3.8015 2 -2.7889 -0.7543 -2.2543 -1.2543 0.2457 -0.7543 -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 -0.7543 -2.7543 1.162 -2.2543 -1.2543 2.0261 2.0338 2.0222 0.2457 -3.7543 2.8863 -2.7543 2.8825 3.7543 -1.2543 -0.7543 -1.2543 -0.7543 -0.7543 -1.2543 -2.8891 -2.4932 -1.3396 -0.6498 -0.8047 -1.2006 -0.0189 -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 -0.2793 -0.2793 -1.7292 -1.7292 -0.2793 -0.2793 -1.7292 -1.7292 -1.0643 6 6 8 8 8 6 8 8 8 7 11 16 16 17 20 22 23 25 15 21 17 22 23 28 26 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 768 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000344000000000000000910000001A00000800000D44A09802020E80000600880200D008000208002020000088010408880D363284301A823A20A4C0110BA807C3C0F00EC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 O1-(2-hydroxyethyl) O4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] butanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 butanedioic acid O1-(2-hydroxyethyl) ester O4-[(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 2.6.6 LexiChem openeye.com 2019.06.18 1-<I>O</I>-(2-hydroxyethyl) 4-<I>O</I>-[(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] butanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-O-(2-hydroxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 O1-(2-hydroxyethyl) O4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 succinic acid O1-(2-hydroxyethyl) ester O4-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3/t25-,26-,35-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AOBORMOPSGHCAX-AZAGJHQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.42333957 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H58O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)OCCO)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)OCCO)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.42333957 41 3 3 0 0 0 0 0 1 -1