70673577 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 63 64 65 66 67 68 69 70 8 8 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 24 24 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 33 34 35 35 36 36 37 38 38 39 39 18 19 19 21 15 48 16 49 17 50 20 53 22 25 23 56 24 57 25 26 58 33 68 34 69 40 70 16 17 41 18 42 19 43 20 44 45 46 47 23 25 23 24 51 26 52 54 55 29 31 32 30 35 36 30 59 60 34 61 33 62 37 37 38 63 39 64 65 40 66 40 67 1 1 1 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 15 3 16 17 41 1 1 16 4 15 18 42 1 1 17 5 19 15 43 2 1 18 1 16 20 44 1 1 19 1 2 17 45 1 1 22 7 23 24 51 1 1 24 9 26 22 52 2 1 29 27 59 30 60 28 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 63 64 65 66 67 68 69 70 9.136 10.8681 9.136 7.404 10.8681 6.538 10.3681 12.6282 12.9504 9.108 12.1369 3.4641 0 2.5981 9.136 8.27 10.0021 8.27 10.0021 7.404 10.8681 11.3681 11.6771 11.9559 10.0591 11.5491 1.732 2.5981 1.732 2.5981 0.866 2.5981 2.5981 0.866 1.732 3.4641 1.732 1.732 3.4641 2.5981 8.5991 8.27 10.0021 8.27 10.0021 7.8025 7.0055 8.5991 7.404 10.8681 10.9822 12.3203 6.001 11.1185 11.0351 13.0889 13.3148 11.8848 1.1951 3.135 0.3291 3.135 1.1951 4.001 1.732 1.1951 4.001 3.4641 0 3.135 3.31 3.31 0.31 1.31 1.31 2.81 5.8488 4.5888 6.5533 4.5888 8.3804 0.8784 0.8784 8.3784 1.31 1.81 1.81 2.81 2.81 3.31 4.31 5.8488 4.8978 6.6579 4.8978 7.5714 2.8784 5.3784 3.8784 4.3784 2.3784 2.3784 1.3784 1.3784 5.8784 5.8784 0.8784 6.8784 6.8784 7.3784 1 1.19 1.19 3.43 3.43 3.785 3.785 0 0.69 0.69 6.6062 7.1594 3.12 8.0174 7.2247 5.0036 7.0549 8.9468 4.1884 4.0684 2.6884 2.6884 5.5684 5.5684 0.2584 7.1884 7.1884 0.2584 0.2584 8.6884 5 6 6 5 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 18 19 22 24 27 27 28 28 31 32 33 34 35 36 38 39 3 4 5 20 2 51 9 31 32 35 36 34 33 37 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C00000000000000000000000000000100000000346080000000000000014000001A00000800000C14B09803300E80000600880220D208020208002020000888004608C8193722823116A2700025C0150FB907C0E01C0E20000108000000004000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2H-furan-5-one;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2H-furan-5-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-[(1<I>S</I>)-1,2-dihydroxyethyl]-3-hydroxy-4-[(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]oxy-2<I>H</I>-furan-5-one;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-2H-furan-5-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2H-furan-5-one;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12O3.C12H18O11/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h1-9,15-17H;3-7,9,12-19H,1-2H2/b2-1+;/t;3-,4+,5+,6-,7+,9+,12-/m.0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VBPFPNHWOHHPHY-RASZPAIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.16355563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(C1C(C(C(C(O1)OC2=C(C(OC2=O)C(CO)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 247 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.16355563 40 7 7 0 1 1 0 0 2 -1