6432173 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 8 8 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 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 4 13 13 5 6 9 10 5 7 11 12 8 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 1 1 2 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 1 1 4 1 5 7 11 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 4.6783 6.2619 2.866 3.732 3.732 2 2.866 2 2.366 3.366 3.732 4.6783 5.2619 1.788 1.3894 2.4675 3.2646 1.3894 1.788 2.903 2.056 1.8291 3.903 3.676 2.8291 3.112 3.732 4.352 4.8709 -0.9877 -0.183 0.817 -0.683 0.317 0.317 -1.183 -0.683 1.683 1.683 -1.683 0.6217 -0.183 0.8996 0.2093 -1.658 -1.658 -0.5754 -1.2656 1.993 2.22 1.373 1.373 2.22 1.993 -1.683 -2.303 -1.683 1.211 5 4 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 289 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 00000371E0703000000000000000000000000000000100000000300000000000000040000000001A00000000000E44808000020800000400880220D2080000000020000000080000004800040200200002100004800008210380C0500F00000000000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7<I>a</I><I>R</I>)-4,4,7<I>a</I>-trimethyl-6,7-dihydro-5<I>H</I>-1-benzofuran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMKHDCBNRDRUEB-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.24 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 6432173 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCCC2(C1=CC(=O)O2)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]12CCCC(C1=CC(=O)O2)(C)C 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 2021.10.14 180.115029749 13 1 1 0 0 0 0 0 1 -1