5284592 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 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 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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 16 16 16 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 11 12 15 54 5 6 7 28 8 9 29 13 14 10 30 31 12 32 33 11 15 12 34 35 18 36 37 38 39 40 41 19 17 20 21 22 18 19 42 43 23 44 45 46 47 48 49 50 51 24 52 53 25 55 56 26 57 58 27 59 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 28 2 1 5 4 8 9 29 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 10.7262 11.6044 8.9778 11.5923 10.7262 11.5923 12.5023 10.7102 9.8602 12.5103 9.8602 11.6082 12.0923 12.5923 8.9663 7.1961 8.0602 8.9663 8.0602 6.332 6.6928 7.6994 5.4641 4.6 3.732 2.868 2 12.3251 11.4591 12.7068 13.1139 10.4922 10.101 13.1203 12.7238 11.5553 12.4023 12.6292 12.5923 13.2123 12.5923 8.9734 7.5245 5.9353 6.7324 7.2285 6.3807 6.157 7.1637 8.0115 8.2352 5.8608 5.0637 8.4445 4.2033 5.0003 4.1287 3.3317 2.4712 3.2683 2.3079 1.4619 1.6921 -1.8405 2.7287 1.1941 -0.3405 0.1595 -1.3405 0.1663 1.201 -0.3405 1.2079 -1.3405 1.7288 -2.2065 -1.3405 0.1942 -1.8647 -1.3613 -1.8752 -0.3197 -2.368 -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 1.0971 1.79 -2.5165 -2.7435 -1.8965 -1.9605 -1.3405 -0.7205 -2.4951 -0.0076 -2.8445 -2.8414 -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 -1.3466 -1.5768 -2.4228 6 5 8 8 8 8 8 8 4 5 9 9 11 15 17 17 28 29 11 15 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 524 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000346080000000000000910000001A00000800000F448098003206800006008802A05200000208002020000088010608880C273286311A827820A5C01508B80788ECFCCFC0000108000800008000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c][1]benzopyran-9-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>R</I>,10<I>a</I><I>R</I>)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10<I>a</I>-tetrahydro-6<I>a</I><I>H</I>-benzo[c]chromen-9-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-1-oxidanyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GECBBEABIDMGGL-RTBURBONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.26644501 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H36O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=O)CC[C@H]3C(OC2=C1)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.26644501 27 2 2 0 0 0 0 0 1 -1