54689728 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 16 16 17 18 18 19 19 20 20 21 12 15 17 14 37 15 6 7 11 22 8 23 24 9 25 26 10 27 28 10 29 30 31 32 12 33 34 13 14 15 16 17 18 19 20 35 21 36 21 38 39 2 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 2 1 1 1 2 2 1 1 1 1 2 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 38 39 6.3981 4.666 4.666 6.3981 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 7.2641 6.3981 5.5321 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 7.5932 8.5976 9.3947 7.9181 7.5196 10.0742 10.4728 9.3947 8.5976 10.4728 10.0742 6.8656 7.6626 2.9132 2.9132 4.1291 1.4643 1.4643 1.2673 -1.7327 1.2673 -1.7327 0.2673 -0.2327 1.2673 0.2673 1.7673 1.2673 -0.2327 0.2673 -0.2327 0.2673 -1.2327 -0.2327 -1.2327 0.302 -1.7673 -0.2119 -1.2535 0.5773 -0.7076 -0.7076 1.8499 1.1597 -0.3153 0.375 2.2423 2.2423 1.1597 1.8499 -0.7076 -0.7076 0.922 -2.3873 1.5773 0.1002 -1.5656 8 8 8 8 8 8 8 8 8 8 8 2 2 13 13 14 16 16 17 18 19 20 15 17 14 15 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E0783800000000000000000000000000000000000000306080000000000000810000001A00000800000D04809800300E800006008802A0D208000208002020000888010608C80C27368C311A827A20A5E01108B90788C8B08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-cyclohexylacetyl)-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-cyclohexyl-1-oxoethyl)-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-cyclohexylacetyl)-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-cyclohexylacetyl)-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-cyclohexylethanoyl)-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-cyclohexylacetyl)-4-hydroxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18O4/c18-13(10-11-6-2-1-3-7-11)15-16(19)12-8-4-5-9-14(12)21-17(15)20/h4-5,8-9,11,19H,1-3,6-7,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SVCSEACFHNYQRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.12050905 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)CC(=O)C2=C(C3=CC=CC=C3OC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(CC1)CC(=O)C2=C(C3=CC=CC=C3OC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.12050905 21 0 0 0 0 0 0 0 1 -1