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 39 40 41 36 37 38 19 17 20 21 22 18 19 42 43 23 44 45 49 50 51 46 47 48 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 2 1 1 1 1 1 1 1 1 1 1 1 2 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 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 12.5923 13.2123 12.5923 11.5553 12.4023 12.6292 8.9734 7.5245 5.9353 6.7324 7.1637 8.0115 8.2352 7.2285 6.3807 6.157 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 -1.9605 -1.3405 -0.7205 -2.5165 -2.7435 -1.8965 -2.4951 -0.0076 -2.8445 -2.8414 -3.0408 -3.2645 -2.4167 -0.6885 -0.4648 -1.3126 -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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000000000000346080000000000000910000001A00000800000F448098003206800006008802A05200000208002020000088010608880C273286311A827820A5C01508B80788ECFCCFC0000108000800008000021000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (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 2.0.2 LexiChem openeye.com 2011.09.13 (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 Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (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 2.0.2 LexiChem openeye.com 2011.09.13 (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 2.0.2 LexiChem openeye.com 2011.09.13 (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 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 GECBBEABIDMGGL-RTBURBONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 6.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 372.266445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C24H36O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 372.54084 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCC(C)(C)C1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCC(C)(C)C1=CC2=C([C@@H]3CC(=O)CC[C@H]3C(O2)(C)C)C(=C1)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 372.266445 27 2 2 0 0 0 0 0 1 6