637213 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 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 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 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 30 30 30 12 14 10 38 11 39 14 16 13 40 15 41 20 47 29 30 27 51 11 12 31 13 32 15 33 14 34 35 36 37 17 18 19 42 20 43 21 22 21 44 23 45 24 46 25 26 27 48 28 49 29 29 50 52 53 54 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 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 10 2 11 12 31 1 1 11 3 10 13 32 1 1 12 1 10 15 33 1 1 13 5 14 11 34 2 1 14 1 4 13 35 1 1 22 19 45 23 46 24 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 6.3301 4.5981 6.3301 8.0622 8.0622 4.5981 9.7942 2.866 4.5981 5.4641 6.3301 5.4641 7.1962 7.1962 4.5981 8.0622 7.1962 8.9282 7.1962 8.9282 8.0622 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2 5.4641 5.7932 5.4641 7.1962 7.7331 3.9875 4.386 4.0611 5.7932 8.5991 4.0611 6.6592 9.4651 8.0622 5.7932 6.8671 9.7942 6.001 4.5981 3.1951 5.135 1.69 1.4631 2.31 -2 -4 -5 -2 -4 -1 1 4 5 -3.5 -4 -2.5 -3.5 -2.5 -2 -1 -0.5 -0.5 0.5 0.5 1 1 2 2.5 3.5 2 4 2.5 3.5 3.5 -4.12 -4.31 -1.88 -4.12 -2.81 -1.8923 -2.5826 -3.69 -5.31 -3.69 -0.69 -0.81 -0.81 1.62 0.69 2.31 1.62 3.81 1.38 2.19 5.31 4.0369 3.19 2.9631 6 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 13 14 16 16 17 18 19 20 24 24 25 26 27 28 2 3 15 5 4 17 18 19 20 21 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000346080000000000000014000001A00000800000C14B09803320E800006008002204200000208002020000888000688881D372286311AA27823A5C0150FB807C0E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[3-hydroxy-5-[(<I>E</I>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKAJCVFOJGXVIA-DXKBKAGUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.14203234 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 149 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.14203234 30 5 5 0 1 1 0 0 1 -1