6437384 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 8 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 11 15 15 21 13 24 14 25 16 41 17 42 18 43 20 44 22 51 26 12 19 27 13 28 29 14 30 16 31 17 32 19 33 18 34 20 35 23 21 36 22 37 38 39 26 40 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 11 1 19 12 27 2 1 13 3 12 14 30 1 1 14 4 13 16 31 1 1 15 1 17 2 32 2 1 16 5 19 14 33 2 1 17 6 15 18 34 1 1 18 7 20 17 35 2 1 20 8 18 21 36 1 1 21 2 20 22 37 1 1 19 11 16 23 26 40 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 6.8671 5.135 5.135 6.8671 8.5991 6.8671 5.135 3.403 2.5369 8.5991 6.8671 6.001 6.001 6.8671 6.001 7.7331 6.001 5.135 7.7331 4.269 4.269 3.403 8.5991 4.269 6.001 8.5991 7.404 5.3905 5.789 6.001 7.404 6.538 8.27 6.001 4.5981 4.269 4.269 3.8015 3.0044 9.136 8.5991 6.8671 4.5981 3.403 3.959 3.732 4.579 6.311 5.4641 5.691 2 -0.595 -0.595 2.405 3.405 2.405 -2.595 -3.595 -2.595 -1.095 -1.595 0.405 0.905 1.905 2.405 -1.095 1.905 -2.095 -2.595 0.905 -2.095 -1.095 -0.595 0.405 1.905 3.905 -0.595 0.095 1.0127 0.3224 2.525 2.715 -1.405 1.595 -2.715 -2.905 -2.715 -0.475 -0.1201 -0.1201 0.715 3.025 -3.215 -3.905 -3.215 2.4419 1.595 1.3681 4.4419 4.215 3.3681 -0.785 6 6 6 5 5 6 5 6 5 11 13 14 15 16 17 18 20 21 1 3 4 1 5 6 7 8 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3C00000000000000000000000000000000000000344000000000000000000000001E00000800000C14B1800302080000060090062042000020000020000000080000000811140200210022500005C0000F3003C0600C0000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexylidene]acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]cyclohexylidene]acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>Z</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-2-hydroxy-3,4-dimethoxy-6-[(2<I>R</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]oxycyclohexylidene]acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-2-[(2S,3R,4S,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-dimethoxy-2-oxidanyl-cyclohexylidene]ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexylidene]acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KURSRHBVYUACKS-XGYNEUJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.15293138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H25NO9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.15293138 26 9 9 0 1 1 0 0 1 -1