442416 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 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 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 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 31 32 32 14 18 14 25 18 23 15 48 19 51 21 52 22 53 24 27 26 54 27 33 59 13 14 16 34 15 20 35 36 17 37 17 24 38 19 39 21 40 25 41 22 42 23 43 26 44 45 46 47 49 50 28 29 30 31 55 32 56 33 57 33 58 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 13 16 14 34 2 1 13 12 20 15 35 2 1 14 1 12 2 36 2 1 15 4 13 17 37 1 1 18 1 19 3 39 2 1 19 5 18 21 40 1 1 21 6 22 19 42 2 1 22 7 21 23 43 1 1 23 3 22 26 44 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 56 57 58 59 6.8671 6.001 5.135 8.99 6.8671 5.135 3.403 9.9685 2.5369 9.6113 14.1932 7.7331 7.7331 6.8671 8.6793 8.6793 9.2629 6.001 6.001 6.8671 5.135 4.269 4.269 8.99 6.001 3.403 10.2791 11.2576 11.9255 11.5683 12.904 12.5468 13.2147 7.823 7.823 7.404 8.2418 9.8829 6.001 6.001 6.8671 4.5981 4.269 4.269 8.3762 8.9694 5.4641 9.5966 3.8015 3.0044 6.8671 4.5981 3.403 2 11.7329 11.1542 13.3181 12.7394 14.3858 -0.2866 1.2134 -0.2866 3.4687 -2.2866 -3.2866 -2.2866 -0.248 -0.7866 -1.9428 -2.0234 1.2134 2.2134 0.7134 2.5182 0.9087 1.7134 -0.7866 -1.7866 2.7134 -2.2866 -1.7866 -0.7866 -0.0418 2.2134 -0.2866 -1.1986 -1.4048 -0.6605 -2.3553 -0.8667 -2.5615 -1.8172 0.3682 3.0587 0.4034 2.9575 1.7134 -0.1666 -2.4066 3.3334 -2.5966 -2.4066 -0.1666 -0.1292 -0.6615 2.5234 3.5966 0.1884 0.1884 -2.9066 -3.5966 -2.9066 -0.4766 -0.0711 -2.8168 -0.4052 -3.1508 -2.6127 6 6 6 6 5 6 5 6 5 8 8 8 8 8 8 12 13 14 15 18 19 21 22 23 28 28 29 30 31 32 34 35 1 4 1 5 6 7 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 747 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000100000000344080000000000040010000001A00000800000D14B09803300E80000600880220D208000208002420000888010608C819363282351AA2710025C0110FB987C8EC2CCEA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxybenzoic acid [(1S,4aR,5S,7aS)-5-hydroxy-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,7<I>a</I><I>S</I>)-5-hydroxy-1-[(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-1,4<I>a</I>,5,7<I>a</I>-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,4aR,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-oxidanylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxybenzoic acid [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GLACGTLACKLUJX-QNAXTHAFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.14751164 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.14751164 33 9 9 0 0 0 0 0 1 -1