457885 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 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 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 21 21 22 22 22 23 23 24 24 25 25 27 27 27 28 29 29 30 30 32 32 33 33 34 35 35 12 15 11 20 17 53 18 54 20 26 57 28 58 31 60 34 61 36 62 12 13 37 16 38 14 39 40 15 17 21 23 24 25 19 22 41 20 42 43 26 44 27 45 46 28 47 29 48 26 49 30 50 51 31 31 52 32 33 34 55 35 56 36 36 59 1 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 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 11 2 13 12 37 2 1 12 1 11 16 38 1 1 18 4 22 19 41 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6.0682 7.8003 4.3198 7.8003 6.9343 2.5381 8.6663 10.3984 11.2644 12.9965 6.9343 6.9343 6.0682 5.2022 5.2022 7.8003 4.3083 8.6663 8.6663 7.8003 4.3083 9.5323 7.8003 8.6663 3.4022 3.4022 9.5323 8.6663 9.5323 10.3984 9.5323 10.3984 11.2644 11.2644 12.1304 12.1304 6.9343 6.9343 6.4668 5.6697 8.1294 8.8784 9.2769 4.3154 9.7444 10.1429 7.2634 8.6663 2.8665 9.3203 8.9218 10.0693 3.7865 7.8003 9.8614 11.2644 2 9.2033 12.6674 10.9353 10.7275 13.5334 -3.25 -1.25 -0.2154 1.75 0.25 -3.2742 -5.75 -4.75 5.75 4.75 -1.75 -2.75 -1.25 -1.75 -2.75 -3.25 -1.2153 1.25 0.25 -0.25 -3.2847 1.75 -4.25 -2.75 -1.7292 -2.7708 2.75 -4.75 -3.25 3.25 -4.25 4.25 2.75 4.75 3.25 4.25 -1.13 -3.37 -0.7751 -0.7751 0.94 -0.3326 0.3577 -3.9046 1.1674 1.8577 -4.56 -2.13 -1.4171 3.3326 2.6423 -2.94 0.1008 2.37 4.56 2.13 -2.9662 -6.06 2.94 -4.44 6.06 4.44 6 5 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 14 15 16 16 17 18 21 23 24 25 28 29 30 30 32 33 34 35 2 16 15 17 21 23 24 25 4 26 28 29 26 31 31 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 721 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C000000000000000000000000000000000000003460C1000000000000915000001A00000800000C14A09802300E80000600880220D208000208002020000888010688880D373686311A827821A5E0150BB807C8E8FC8E20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2<I>H</I>-chromen-3-yl] (3<I>S</I>)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3,4-dihydro-2H-chromen-3-yl] (3S)-5-[3,4-bis(oxidanyl)phenyl]-3-oxidanyl-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxy-valeric acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FKDRTLFRRHQTGU-TYFWRAIDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 498.15259702 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 498.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)CC(CCC4=CC(=C(C=C4)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C[C@H](CCC4=CC(=C(C=C4)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 177 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 498.15259702 36 3 3 0 0 0 0 0 1 -1