5281879 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 27 27 28 28 29 29 31 32 32 33 33 33 34 35 36 36 36 11 14 12 15 16 46 17 33 23 28 24 36 26 53 30 31 57 34 58 12 13 37 16 38 20 21 15 18 17 39 40 22 19 41 22 23 24 42 25 43 44 27 26 26 45 30 47 29 32 30 31 35 34 48 49 50 51 35 52 54 55 56 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 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 11 1 12 13 37 1 1 12 2 11 16 38 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 10.4652 10.4652 12.1973 8.7168 6.0671 14.7953 14.7953 6.0787 4.3304 2.5369 11.3312 11.3312 12.1973 9.5992 9.5992 12.1973 8.7052 8.7052 7.7992 13.0633 12.1973 7.7992 6.9351 13.9293 13.0633 13.9293 6.9389 5.203 5.2069 6.0748 4.315 4.307 7.8566 3.403 3.407 15.6614 11.8682 11.3312 12.8078 12.4093 8.7124 13.0633 11.6603 7.2634 13.0633 12.7342 7.4771 4.3118 7.5404 7.3233 8.1728 2.8724 14.7953 15.9714 16.1983 15.3514 3.7983 2 0.3288 -1.6712 -2.6712 -2.7058 -0.1437 -0.1712 1.8288 2.8562 2.8976 -0.1543 -0.1712 -1.1712 0.3288 -0.1712 -1.1712 -1.6712 -1.7059 0.3634 -0.1504 -0.1712 1.3288 -1.192 0.3529 0.3288 1.8288 1.3288 1.3529 0.3596 1.3596 1.8562 1.8977 -0.1716 -3.2158 0.3457 1.3873 0.3288 -0.4812 -1.7912 -1.7789 -1.0886 0.9834 -0.7912 1.6388 -1.5041 2.4488 -2.9812 1.6608 -0.7916 -2.6825 -3.532 -3.7491 1.7015 2.4488 -0.2082 0.6388 0.8657 3.2158 0.1557 8 8 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 11 12 13 13 14 14 15 17 18 19 20 21 23 24 25 27 28 28 29 29 31 32 34 23 28 13 16 20 21 15 18 17 22 19 22 24 25 27 26 26 30 29 32 30 31 35 34 35 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 819 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 4 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 00000371E0783C000000000000000000000000000000000000003460C1020000000000915000001A00000800000C14A098023206800006008802A05200000208002420000888010688C80D373686351A827963A5E0150BB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-[(2<I>R</I>,3<I>R</I>)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydro-1,4-benzodioxin-7-yl]chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/t23-,25-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NIOAGUZTTGFPGK-ILBGXUMGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.12129689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H22O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CC2=C1OC(C(O2)C3=CC(=C(C=C3)O)OC)CO)C4=CC(=O)C5=C(C=C(C=C5O4)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CC2=C1O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)CO)C4=CC(=O)C5=C(C=C(C=C5O4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.12129689 36 2 2 0 0 0 0 0 1 -1