6452587 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 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 12 10 40 15 44 5 6 7 24 8 11 25 13 14 9 26 27 10 28 29 10 30 31 32 12 15 16 33 34 35 36 37 38 18 17 39 18 19 41 20 42 43 21 45 46 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 1 1 1 1 1 1 2 2 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 4 5 6 7 24 3 1 5 4 8 11 25 3 1 10 2 8 9 32 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 9.8723 7.2458 9.8602 8.9942 9.8602 10.7702 8.9781 10.7783 9.8762 8.1282 8.1282 10.3602 10.8602 7.2342 7.2342 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 11.3883 10.9918 10.4125 9.8233 10.6702 10.8972 10.8602 11.4802 10.8602 7.2414 10.4081 5.7924 5.0674 5.8644 6.7125 4.9928 4.1958 3.3353 4.1324 3.2608 2.4637 1.6879 1.4643 2.3121 -2.2576 2.3116 0.7769 -0.7576 -0.2576 -1.7576 -0.2508 0.7839 0.7908 1.3116 -0.7576 -1.7576 -2.6237 -1.7576 -0.223 -2.2923 -1.7785 -0.7368 -2.2818 -1.7851 -2.2885 -1.7918 -2.2952 -1.0718 0.0565 -0.8361 -0.1494 1.3643 0.6684 0.68 1.3729 1.6226 -2.9337 -3.1606 -2.3137 -2.3776 -1.7576 -1.1376 -2.9123 2.6237 -0.4248 -2.7583 -2.7552 1.0931 -1.3087 -1.3117 -2.7649 -2.7619 -1.3153 -1.3184 -1.7594 -2.6072 -2.8309 3 3 3 8 8 8 8 8 8 4 5 10 11 11 12 15 16 17 7 8 2 12 15 16 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 394 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 2 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 00000371E0783000000000000000000000000000000000000000346080000000000000910000001A00000800000D54A098023206800006008002204200000208002020000088000608880C372286311A827820A5C01508B80780E0FC0EC000010800080000C000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c][1]benzopyran-1,9-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-dimethyl-3-pentyl-6<I>a</I>,7,8,9,10,10<I>a</I>-hexahydrobenzo[c]chromene-1,9-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amyl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-9-16(15)20(2,3)23-18(19)11-13/h10-11,14-16,21-22H,4-9,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AAIHVZNCFQTVCA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.21949481 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H30O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.21949481 23 3 0 3 0 0 0 0 1 -1