9824918 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 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 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 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 27 28 28 30 30 30 31 31 31 32 32 32 12 14 14 16 10 40 11 41 13 42 15 21 21 30 21 29 32 11 12 33 13 34 15 35 14 36 37 38 39 17 19 18 20 23 43 44 22 45 24 46 24 47 25 26 48 27 49 28 50 29 51 29 52 31 53 54 55 56 57 58 59 60 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 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 33 1 1 11 4 10 13 34 1 1 12 1 10 15 35 1 1 13 5 14 11 36 2 1 14 1 2 13 37 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 60 8.0622 9.7942 6.3301 8.0622 9.7942 5.4641 3.732 4.5981 14.9904 7.1962 8.0622 7.1962 8.9282 8.9282 6.3301 9.7942 10.6603 11.5263 8.9282 10.6603 4.5981 8.9282 12.3923 9.7942 13.2583 12.3923 14.1244 13.2583 14.1244 2.866 2 15.8564 6.6592 7.5252 7.1962 8.9282 9.4651 6.7287 5.9316 6.3301 7.5252 9.7942 11.1278 11.9248 8.3913 11.1972 8.3913 9.7942 13.2583 11.8554 14.6613 13.2583 3.2646 2.4675 1.69 1.4631 2.31 15.5464 16.3933 16.1664 0.155 0.155 -1.845 -2.845 -1.845 -0.345 -0.345 1.155 3.155 -1.345 -1.845 -0.345 -1.345 -0.345 0.155 1.155 1.655 1.155 1.655 2.655 0.155 2.655 1.655 3.155 1.155 2.655 1.655 3.155 2.655 0.155 -0.345 2.655 -1.035 -2.155 0.275 -1.965 -0.655 0.6299 0.6299 -2.465 -3.155 -2.465 0.6801 0.6801 1.345 2.965 2.965 3.775 0.535 2.965 1.345 3.775 0.6299 0.6299 0.1919 -0.655 -0.8819 2.1181 2.345 3.1919 6 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 13 14 16 16 17 19 20 22 23 23 25 26 27 28 3 4 15 5 2 17 19 20 22 24 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000346080000000000000014000001A00000800000C14B09803320E800006008802204208000208002020000888000608881D362284311AA27820A5C0110FA807C0E0EC0E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]tetrahydropyran-2-yl]methyl carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-2-oxanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl [(2R,3S,4S,5R,6S)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-p-anisylphenoxy)tetrahydropyran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QLXKHBNJTPICNF-QMCAAQAGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.17333247 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.17333247 32 5 5 0 0 0 0 0 1 -1