6453891 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 5 11 14 43 4 5 6 23 7 9 24 12 13 8 25 26 11 14 10 27 28 10 29 16 15 30 31 32 33 34 35 18 17 36 37 38 39 18 19 40 20 41 42 21 44 45 22 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 3 4 6 5 23 2 1 4 3 9 7 24 2 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 8.1301 6.3817 8.9961 8.1301 8.9961 9.9061 7.2641 9.9142 8.114 9.0121 7.2641 9.4961 9.9961 6.3701 6.3701 9.0082 5.4641 5.4641 4.6 3.732 2.868 2 9.729 8.8629 10.1107 10.5178 10.5242 10.1277 7.5736 8.9592 9.8061 10.0331 9.9961 10.6161 9.9961 6.3773 9.6282 9.0058 8.3882 4.9283 4.2033 5.0003 5.8484 4.1287 3.3317 2.4712 3.2683 2.3079 1.4619 1.6921 -2.1016 0.933 -0.6016 -0.1016 -1.6016 -0.0948 -0.6016 0.9468 0.9399 1.4676 -1.6016 -2.4676 -1.6016 -0.067 -2.1363 2.4676 -1.6224 -0.5808 -2.1258 -1.6291 -2.1324 -1.6358 -1.0323 0.329 -0.6801 0.0066 0.836 1.5289 1.2437 -2.7776 -3.0046 -2.1576 -2.2216 -1.6016 -0.9816 -2.7562 2.47 3.0876 2.4652 -0.2687 -2.6022 -2.5992 1.2492 -1.1526 -1.1557 -2.6089 -2.6059 -1.0977 -1.3278 -2.1739 6 5 8 8 8 8 8 8 3 4 7 7 11 14 15 17 23 24 11 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 2021.10.14 425 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 3 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 (6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-1-ol 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>)-3-butyl-6,6,9-trimethyl-6<I>a</I>,7,8,10<I>a</I>-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28O2/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14/h10-12,15-16,21H,5-9H2,1-4H3/t15-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QHCQSGYWGBDSIY-HZPDHXFCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.208930132 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H28O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(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 2021.10.14 300.208930132 22 2 2 0 0 0 0 0 1 -1