2977 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 10 14 46 4 5 6 24 7 8 25 11 12 13 26 27 9 28 29 10 14 13 16 15 30 31 32 33 34 35 36 18 17 37 38 39 40 18 19 41 20 42 43 21 44 45 22 47 48 23 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 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 3 4 5 6 24 3 1 4 3 7 8 25 3 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 8.9942 7.2458 9.8602 8.9942 9.8602 10.7702 8.9781 8.1282 9.8762 8.1282 10.3602 10.8602 10.7783 7.2342 7.2342 9.8723 6.3282 6.3282 5.4641 4.5961 3.732 2.8641 2 10.3948 9.5287 10.9748 11.3819 8.7601 8.369 9.8233 10.6702 10.8972 10.8602 11.4802 10.8602 11.3164 7.2414 10.4923 9.8699 9.2523 5.7924 5.0674 5.8644 4.9928 4.1958 6.7125 3.3353 4.1324 3.2608 2.4637 1.6879 1.4643 2.3121 -2.1016 0.933 -0.6016 -0.1016 -1.6016 -0.0948 0.9399 -0.6016 1.4676 -1.6016 -2.4676 -1.6016 0.9468 -0.067 -2.1363 2.4676 -1.6224 -0.5808 -2.1258 -1.6291 -2.1324 -1.6358 -2.1391 -0.9157 0.2125 -0.6801 0.0066 1.5203 0.8244 -2.7776 -3.0046 -2.1576 -2.2216 -1.6016 -0.9816 1.2548 -2.7562 2.47 3.0876 2.4652 -0.2687 -2.6022 -2.5992 -1.1526 -1.1557 1.2492 -2.6089 -2.6059 -1.1593 -1.1624 -1.6034 -2.4512 -2.6748 3 3 8 8 8 8 8 8 3 4 8 8 10 14 15 17 6 7 10 14 15 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 439 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000344080000000000000910000001A00000800000D448098003206800006008002204200000208002020000088000608880C272286311A827820A5C01508B80780E0FC0EC0000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-1-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6,9-trimethyl-3-pentyl-6<I>a</I>,7,10,10<I>a</I>-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HCAWPGARWVBULJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.224580195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H30O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.224580195 23 2 0 2 0 0 0 0 1 9