1794427 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 24 24 11 17 10 33 14 34 15 35 16 36 16 17 23 42 25 43 12 13 16 12 14 26 27 28 15 29 30 15 31 32 18 19 37 20 38 21 22 23 39 24 40 25 25 41 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 2 1 1 10 2 13 12 16 2 1 11 1 14 12 26 2 1 14 3 11 15 31 1 1 15 4 14 13 32 2 1 18 17 37 19 38 20 2 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 8.0622 9.2942 9.7942 11.5263 11.2942 9.7942 7.1962 2 2 9.7942 8.9282 8.9282 10.6603 9.7942 10.6603 10.2942 7.1962 6.3301 5.4641 4.5981 3.732 4.5981 2.866 3.732 2.866 8.3913 8.7162 8.3176 11.2708 10.8723 9.2573 11.1972 8.6742 10.3312 12.0632 11.6042 6.3301 5.4641 3.732 5.135 3.732 2 2 -0.806 2.06 -1.806 -0.806 2.06 2.926 0.694 -0.306 -2.306 1.194 -0.306 0.694 0.694 -0.806 -0.306 2.06 -0.306 -0.806 -0.306 -0.806 -0.306 -1.806 -0.806 -2.306 -1.806 0.004 1.2766 0.5863 0.5863 1.2766 -1.116 0.004 2.06 -2.116 -0.496 2.5969 -1.426 0.314 0.314 -2.116 -2.926 0.314 -2.926 5 6 5 5 8 8 8 8 8 8 10 11 14 15 20 20 21 22 23 24 2 1 3 4 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000306000000000000000010000001A00000800000C54A09802300E80000600880220D208020200002020000888014688C809363282311282700125C0110BB987CAEC3CCE20000100000040004200021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-3-[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,4R,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWVRJTMFETXNAD-JUHZACGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.09508215 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.09508215 25 4 4 0 1 1 0 0 1 -1