10320370 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 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 11 19 16 18 16 20 12 44 13 45 19 22 14 46 15 47 17 48 21 51 12 20 31 13 32 14 33 19 34 16 17 35 36 18 37 21 38 39 40 41 42 43 23 49 50 24 52 25 53 26 27 28 54 29 55 30 56 30 57 58 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 1 12 20 31 1 1 12 4 13 11 32 2 1 13 5 12 14 33 1 1 14 7 19 13 34 2 1 15 8 16 17 35 1 1 16 2 3 15 36 1 1 17 9 18 15 37 2 1 18 2 21 17 38 2 1 19 1 6 14 39 1 1 23 22 52 24 53 25 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 8.1986 4.687 6.4666 6.4666 8.1986 9.9307 9.9307 6.2392 4.1111 2.6166 7.3326 7.3326 8.1986 9.0646 5.496 5.6005 4.5179 4.0179 9.0646 6.4666 3.0233 9.9307 10.7967 10.7967 11.6627 11.6627 12.5287 12.5287 13.3948 13.3948 7.3326 6.7956 7.6617 9.0646 6.0748 5.5681 4.908 3.7957 9.6016 5.856 6.2545 3.0666 2.4218 5.9296 7.6617 10.4676 6.1102 3.4945 9.7186 9.3201 2 11.3336 10.2598 11.1258 12.5287 12.5287 13.9317 13.9317 -0.595 0.4983 0.405 -2.595 -3.595 -0.595 -2.595 2.5686 3.021 0.2233 -1.095 -2.095 -2.595 -2.095 1.8995 0.905 2.1074 1.2414 -1.095 -0.595 1.1369 0.405 0.905 1.905 2.405 3.405 1.905 3.905 2.405 3.405 -0.475 -1.785 -2.905 -2.715 1.6773 0.2858 2.5893 0.6626 -1.405 -0.4873 -1.1776 1.7554 1.2869 -2.285 -3.905 -2.285 3.1751 3.0858 0.9876 0.2973 0.1585 0.595 2.215 3.715 1.285 4.525 2.095 3.715 5 6 5 6 5 6 6 5 5 8 8 8 8 8 8 11 12 13 14 15 16 17 18 19 25 25 26 27 28 29 20 4 5 7 8 3 9 21 6 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 540 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 6 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 00000371E0783C00000000000000000000000000000120000000344000000000000000010000001A00000800000C14B09803300880000600800220420000020000200000088800000088193422803110A270002580000FA807C0E00C0E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(<I>E</I>)-3-phenylprop-2-enoxy]oxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IEBFEMIXXHIISM-YZOUKVLTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.16824709 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H28O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[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 2021.10.14 158 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.16824709 30 9 9 0 1 1 0 0 1 -1