6072 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 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 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 14 15 15 17 11 39 12 40 13 41 16 42 21 51 20 23 52 31 55 12 13 32 14 33 15 34 16 35 36 37 38 18 19 20 21 23 43 22 25 24 44 45 25 26 46 47 48 27 28 29 49 30 50 31 53 31 54 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 11 3 12 13 32 1 1 12 4 11 14 33 1 1 13 5 15 11 34 2 1 14 1 12 16 35 1 1 15 1 2 13 36 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 47 48 49 50 51 52 53 54 55 5.135 6.8671 5.135 3.403 6.8671 2.5369 8.5991 8.5991 5.135 13.7953 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7331 6.001 8.5991 7.7331 9.4651 6.001 10.3312 6.8671 11.1972 11.1972 12.0632 12.0632 12.9292 12.9292 4.5981 4.269 6.001 4.269 6.001 3.8015 3.0044 4.5981 3.403 6.8671 2 5.4641 9.8637 9.0666 9.9326 10.7297 6.8671 10.6603 12.0632 8.5991 5.135 12.0632 13.4662 14.3322 -0.155 -0.155 -3.155 -2.155 -2.155 -0.655 2.845 -0.155 2.845 2.845 -2.155 -1.655 -1.655 -0.655 -0.655 -0.155 0.845 1.345 1.345 0.845 2.345 1.345 2.345 0.845 2.845 1.345 2.345 0.845 2.845 1.345 2.345 -2.465 -2.275 -2.275 -0.035 -0.035 0.3199 0.3199 -3.465 -2.775 -2.775 -0.345 1.035 1.82 1.82 0.3701 0.3701 3.465 2.655 0.225 3.465 3.465 3.465 1.035 2.535 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 15 17 17 18 19 21 23 26 26 27 28 29 30 3 4 5 16 2 18 19 21 23 25 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000346080000000000000014000001A00000800000C14B09803300E800006008802A05200000208002420000888010608C81D373686351AA27960A5E0150FB907C8ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,4-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-3-(4-hydroxyphenyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,4-dihydroxy-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IOUVKUPGCMBWBT-QNDFHXLGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.13694696 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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 2021.10.14 436.13694696 31 5 5 0 0 0 0 0 1 -1