10833730 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 8 8 7 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 15 15 15 15 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 10 16 57 28 5 6 7 29 8 9 30 12 13 14 31 32 11 33 34 10 16 18 14 21 35 36 37 38 39 40 41 17 20 22 23 19 18 19 42 43 24 44 45 46 47 48 49 50 51 52 53 54 25 55 56 26 58 59 27 60 61 28 62 63 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 4 5 7 6 29 2 1 5 4 8 9 30 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 11.5942 9.8458 2 12.4602 11.5942 12.4602 13.3702 11.5781 10.7282 10.7282 12.4762 12.9602 13.4602 13.3782 8.0641 9.8342 8.9282 9.8342 8.9282 7.2 12.4723 7.5607 8.5674 6.332 5.4679 4.6 3.7359 2.868 13.193 12.327 13.5748 13.9819 11.3601 10.969 12.4233 13.2702 13.4971 13.4602 14.0802 13.4602 13.9164 9.8414 8.3924 6.8033 7.6003 13.0923 12.4699 11.8523 8.0965 7.2487 7.025 8.0317 8.8795 9.1031 6.7287 5.9317 9.3125 5.0712 5.8683 4.9967 4.1996 3.3392 4.1363 -1.8405 1.1941 -1.388 -0.3405 0.1595 -1.3405 0.1663 1.201 -0.3405 -1.3405 1.7288 -2.2065 -1.3405 1.2079 -1.8647 0.1942 -1.3613 -1.8752 -0.3197 -2.368 2.7287 -1.0006 -2.7287 -1.8713 -2.3747 -1.878 -2.3813 -1.8847 -0.7712 0.5902 -0.4189 0.2677 1.7814 1.0855 -2.5165 -2.7435 -1.8965 -1.9605 -1.3405 -0.7205 1.5159 -2.4951 -0.0076 -2.8445 -2.8414 2.7311 3.3487 2.7264 -0.6885 -0.4648 -1.3126 -3.0408 -3.2645 -2.4167 -1.3948 -1.3979 1.5103 -2.8512 -2.8481 -1.4015 -1.4046 -2.8578 -2.8548 6 5 8 8 8 8 8 8 4 5 9 9 10 16 17 17 29 30 10 16 18 19 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3000000000000000000000000000000000000000344080000000000000910000001E00000800000F448198003206800006009006204200000208002020000088000608880CA72286311A827820A5C01508B80F80E0FC0FC0000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-3-yl]-7-methyloctanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(6<I>a</I><I>R</I>,10<I>a</I><I>R</I>)-1-hydroxy-6,6,9-trimethyl-6<I>a</I>,7,10,10<I>a</I>-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(6aR,10aR)-6,6,9-trimethyl-1-oxidanyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyl-caprylonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H35NO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-12,14H2,1-5H3/t19-,20-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RVTLXKSJDYALPU-WOJBJXKFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.266779359 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H35NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCCC#N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCCC#N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.266779359 28 2 2 0 0 0 0 0 1 -1