5311216 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 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 15 15 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 11 14 25 4 5 6 29 7 8 30 12 13 9 31 32 10 33 34 11 14 10 35 36 20 17 37 38 39 40 41 42 18 16 19 21 22 17 18 43 44 23 45 46 47 48 49 50 51 52 53 54 24 55 56 26 57 58 59 60 61 27 62 63 28 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 1 1 1 1 1 3 4 6 5 29 2 1 4 3 7 8 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 64 65 66 67 68 8.1147 6.3663 8.9807 8.1147 8.9807 9.8907 8.0986 7.2487 9.8988 8.9967 7.2487 9.4807 9.9807 6.3547 4.5846 5.4487 6.3547 5.4487 3.7205 8.9928 4.0812 5.0879 3.7243 2.8602 5.5061 2.8641 2 2.0038 9.7135 8.8475 10.0953 10.5024 7.8806 7.4895 10.5088 10.1123 8.9438 9.7907 10.0177 9.9807 10.6007 9.9807 6.3619 4.9129 3.5062 3.1103 9.5285 8.4547 4.617 3.7692 3.5455 4.5522 5.4 5.6236 3.9386 4.3345 2.6459 2.2501 5.8223 4.9728 5.1899 3.0784 3.4742 1.7857 1.3898 1.3839 2.0062 2.6238 -0.0176 3.017 1.4824 1.9824 0.4824 1.9893 3.024 1.4824 3.0309 3.5517 0.4824 -0.3836 0.4824 2.0171 -0.0417 0.4616 -0.0522 1.5032 -0.545 4.5517 0.8224 -0.9058 -1.545 -2.0484 3.527 -3.0484 -3.5517 -4.5517 1.0518 2.4131 1.404 2.0907 3.6043 2.9085 2.9201 3.613 -0.6936 -0.9205 -0.0736 -0.1376 0.4824 1.1024 -0.6722 1.8153 0.0367 -0.6551 4.8638 4.8596 1.1344 1.3581 0.5103 -1.2179 -1.4415 -0.5937 -2.1268 -1.435 -1.4666 -2.1584 4.0603 3.8432 2.9937 -3.6302 -2.9383 -2.9699 -3.6617 -4.5541 -5.1717 -4.5493 6 5 8 8 8 8 8 8 3 4 8 8 11 14 16 16 29 30 11 14 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000346080000000000000910000001A00000000000F448098023206800004008002204200000208002020000088000608880C272284311A823820A5C01508A80780E0FC0FC0000108000800008000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-methoxy-6,6-dimethyl-9-methylene-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-1-methoxy-6,6-dimethyl-9-methylene-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c][1]benzopyran 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-methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-7,8,10,10<I>a</I>-tetrahydro-6<I>a</I><I>H</I>-benzo[c]chromene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-1-methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-1-methoxy-6,6-dimethyl-9-methylidene-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-methoxy-6,6-dimethyl-9-methylene-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h16-17,20-21H,2,8-15H2,1,3-7H3/t20-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BJIIKHXAZBTGLF-NHCUHLMSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.302830514 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H40O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(C)(C)C1=CC2=C(C3CC(=C)CCC3C(O2)(C)C)C(=C1)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(C)(C)C1=CC2=C([C@@H]3CC(=C)CC[C@H]3C(O2)(C)C)C(=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.302830514 28 2 2 0 0 0 0 0 1 1