24835331 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 8 8 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 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 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 27 27 29 29 30 30 31 32 32 16 17 17 19 13 41 14 42 15 44 18 45 21 23 20 47 25 52 28 53 31 54 33 55 14 15 34 16 35 17 36 18 37 38 39 40 20 21 22 43 24 23 25 26 29 30 27 28 46 28 48 31 49 32 50 33 33 51 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 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 13 3 14 15 34 1 1 14 4 16 13 35 2 1 15 5 17 13 36 2 1 16 1 14 18 37 1 1 17 1 2 15 38 3 1 20 8 19 22 43 3 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 5.135 6.8671 5.135 3.403 6.8671 2.5369 7.7331 5.135 4.2308 5.9889 11.1972 11.1972 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 6.001 7.7331 6.001 6.8671 8.5991 5.091 6.8831 5.083 5.9851 9.4651 8.5991 10.3312 9.4651 10.3312 4.5981 4.269 6.001 4.269 6.001 3.8015 3.0044 4.5981 3.403 6.001 6.8671 2 7.4236 4.5981 4.5449 9.4651 8.0622 9.4651 3.6904 5.4532 11.1972 11.1972 -1.2857 -1.2857 -4.2857 -3.2857 -3.2857 -1.7857 1.2143 -0.2857 1.2112 4.2836 0.2143 -1.7857 -3.2857 -2.7857 -2.7857 -1.7857 -1.7857 -1.2857 -0.2857 0.2143 0.2143 1.2143 1.7143 -0.2857 1.7212 2.7558 2.7628 3.2836 0.2143 -1.2857 -0.2857 -1.7857 -1.2857 -3.5957 -3.4057 -3.4057 -1.1657 -1.1657 -0.8107 -0.8107 -4.5957 -3.9057 -0.4057 -3.9057 -1.4757 3.0596 0.0243 3.0707 0.8343 -1.5957 -2.4057 1.515 4.5957 0.8343 -2.4057 5 5 6 5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 13 14 15 16 17 20 22 22 23 24 24 25 26 27 29 30 31 32 3 4 5 18 2 8 23 25 26 29 30 27 28 28 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000346081000000000000814000001A00000800000C14B09803300E800006008002204200000208002020000888000688881D372286311AA27821A5C0150FB807C0E0BC0E20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-chromene-4,5,7-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-3-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-1-benzopyran-4,5,7-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-3-[(3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4<I>H</I>-chromene-4,5,7-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-chromene-4,5,7-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,4-bis(oxidanyl)phenyl]-3-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4H-chromene-4,5,7-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-chromene-4,5,7-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15-18,21-30H,6H2/t13-,15+,16?,17+,18-,21?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NQYPTLKGQJDGTI-FQNUJKDLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.11112613 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 210 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.11112613 33 6 4 2 0 0 0 0 1 -1