67009938 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 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 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 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 20 20 21 23 23 24 25 26 26 27 27 28 28 29 29 31 31 32 32 33 33 34 35 36 36 37 38 38 39 39 17 22 18 24 14 55 21 56 19 25 57 22 30 58 34 59 40 60 14 16 22 14 17 23 18 19 21 19 20 24 25 27 28 26 31 32 29 33 41 42 34 30 43 36 44 35 45 30 46 38 47 39 48 35 49 37 50 37 51 52 40 53 40 54 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 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 3.366 3.5301 3.366 1.7817 3.5301 5.964 5.098 0 7.6961 7.8602 4.232 2.4999 2.6641 3.366 4.3961 5.098 2.4999 2.6641 3.5301 5.2622 1.7702 4.232 1.606 4.3961 5.964 1.7702 5.098 1.606 0.8641 0.8641 5.2622 6.1282 0.6999 6.83 0.6999 5.964 6.83 6.1282 6.9942 6.9942 1.6132 4.9331 1.7773 4.5611 1.6132 0.3284 4.7252 6.1282 0.1642 0.1642 5.964 7.367 6.1282 7.5312 2.829 1.2484 6.501 0.0024 8.233 8.3972 0.6546 7.4482 3.6546 10.4828 10.4482 1.1546 0.6546 7.424 2.1546 10.9482 2.1546 2.1546 8.9482 2.6546 8.9482 2.6546 1.1546 7.9482 9.4482 9.4482 9.4828 1.1546 2.6893 7.9482 2.1546 7.4135 3.6546 0.62 8.969 7.9274 10.4482 8.9482 2.1754 2.6546 1.1338 4.1546 3.6546 10.9482 9.4482 10.4482 3.3092 7.6382 6.7935 3.9646 0 9.281 10.7582 8.3282 2.4875 0.8217 4.7746 3.9646 11.5682 9.1382 3.9646 10.7989 0.8446 6.804 2.4646 10.6382 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 11 11 12 12 12 13 13 13 15 15 16 16 17 18 20 20 21 23 25 26 27 28 29 31 32 33 34 36 38 39 17 22 18 24 14 22 14 17 23 18 19 21 19 24 25 27 28 26 31 32 29 33 34 30 36 35 30 38 39 35 37 37 40 40 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 841 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C000000000000000000000000000000000000003060C1820000000000815400001A00000800000C04A09802300E800006008802A0D208000208002420000888010688C80D273686351A827B61A5E01509B987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(2,3-dihydroxyphenyl)-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;3-(2,3-dihydroxyphenyl)-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(2,3-dihydroxyphenyl)-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;3-(2,3-dihydroxyphenyl)-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2,3-bis(oxidanyl)phenyl]-4-oxidanyl-chromen-2-one;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;3-(2,3-dihydroxyphenyl)-4-hydroxy-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;16-10-6-3-5-9(13(10)17)12-14(18)8-4-1-2-7-11(8)20-15(12)19/h2*1-7,16-18H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JKNOVZRWSFOPPK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.10564683 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H20O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=C(C(=CC=C3)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=C(C(=CC=C3)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.10564683 40 0 0 0 0 0 0 0 2 -1