161573 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 8 8 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 5 15 15 4 6 8 12 5 10 7 18 9 19 20 9 14 21 11 22 23 24 25 13 16 13 26 27 28 29 30 31 32 15 17 33 34 35 36 37 1 1 2 1 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 2 1 1 1 1 1 3 4 6 8 12 1 1 5 1 4 7 18 1 1 7 5 9 14 21 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 3.5836 2 6.2619 5.3958 4.5298 6.2619 4.5298 7.1719 5.3958 5.3798 7.1799 7.1279 6.2778 3.5836 3 4.508 3.2729 4.4399 6.4739 6.8725 4.4399 7.3764 7.7835 4.9973 5.7944 7.7899 7.3935 6.8179 7.6648 7.4379 6.6751 5.8769 4.8118 3.9676 4.2043 2.6663 3.687 0.3977 -0.407 0.093 0.593 0.093 -0.907 -0.907 0.5998 -1.407 1.6345 1.6414 -0.407 2.1623 -1.2117 -0.407 2.1245 -2.1623 0.9382 -1.4896 -0.7993 -1.7522 0.0146 0.7012 -1.882 -1.882 1.5306 2.2235 -0.9439 -0.717 0.1299 2.6382 2.6352 2.6649 2.4282 1.584 -2.2901 -2.6237 5 6 6 3 5 7 12 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 432 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000120000000304000000000000048800000001A00000000000F14A08002020800000400880200D2080000000020000000080100004800041200210002100004C0000820838AC8F08F00000000000000008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g]benzofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g]benzofuran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>a</I><I>S</I>,5<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-5<I>a</I>,9-dimethyl-3-methylidene-4,5,6,7,8,9<I>b</I>-hexahydro-3<I>a</I><I>H</I>-benzo[g][1]benzofuran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,9bR)-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,9bR)-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g]benzofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJPHIAMRKUNVSU-NJZAAPMLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C3C(CCC2(CCC1)C)C(=C)C(=O)O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2[C@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.146329876 17 3 3 0 0 0 0 0 1 -1