22319801 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 8 8 8 8 8 8 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 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 24 24 24 7 17 10 38 12 39 14 17 23 24 8 11 25 9 26 27 10 28 29 12 30 13 31 32 14 33 15 34 35 16 16 36 37 18 19 20 21 40 22 41 23 42 23 43 44 45 46 1 1 1 1 1 1 2 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 1 1 1 2 1 2 1 1 1 1 1 1 7 1 8 11 25 3 1 10 2 9 12 30 3 1 12 3 10 14 33 3 1 15 13 36 16 14 37 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 40 41 42 43 44 45 46 5.4641 8.9282 6.2113 8.0622 6.3301 2 6.3301 7.1962 8.0622 8.0622 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 5.4641 4.5981 3.732 4.5981 2.866 3.732 2.866 2 5.7932 7.5947 6.7976 8.6728 8.2742 8.0622 6.5422 6.9407 6.9841 5.252 4.8535 4.9272 6.3301 9.4651 6.3191 3.732 5.135 2.3291 3.732 2.62 2 1.38 0.06 -1.94 -2.1136 -3.44 1.56 3.06 -0.44 0.06 -0.44 -1.44 -1.44 -1.94 -1.94 -2.94 -2.94 -3.44 1.06 1.56 1.06 2.56 1.56 3.06 2.56 4.06 -0.75 0.5349 0.5349 -0.5477 0.1426 -2.06 -2.0226 -1.3323 -1.3574 -1.3574 -2.0477 -3.25 -4.06 -1.63 -2.7242 0.44 2.87 1.25 3.68 4.06 4.68 4.06 3 3 3 8 8 8 8 8 8 7 10 12 18 18 19 20 21 22 1 2 3 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000300000000000000000810000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A82712024E01109A987C8ECACCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4Z)-7,8-dihydroxy-6-oxo-cyclodec-4-en-1-yl] 4-methoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxybenzoic acid [(4Z)-7,8-dihydroxy-6-oxo-1-cyclodec-4-enyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4<I>Z</I>)-7,8-dihydroxy-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4Z)-7,8-dihydroxy-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4Z)-7,8-bis(oxidanyl)-6-oxidanylidene-cyclodec-4-en-1-yl] 4-methoxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxybenzoic acid [(4Z)-7,8-dihydroxy-6-keto-cyclodec-4-en-1-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22O6/c1-23-13-8-6-12(7-9-13)18(22)24-14-4-2-3-5-15(19)17(21)16(20)11-10-14/h3,5-9,14,16-17,20-21H,2,4,10-11H2,1H3/b5-3- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USWHTRCVJADPPJ-HYXAFXHYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=O)OC2CCC=CC(=O)C(C(CC2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=O)OC2CC/C=C\C(=O)C(C(CC2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.14163842 24 3 0 3 1 1 0 0 1 -1