11000304 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 8 8 8 8 8 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 22 2 23 2 24 2 25 2 26 2 27 2 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 19 8 12 11 28 9 15 29 20 30 8 9 11 9 10 12 13 16 17 14 21 15 22 15 23 18 24 19 25 20 26 20 27 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 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 5.492 3.732 5.4804 2 9.8544 4.5981 6.3981 4.5981 5.492 7.2622 3.732 6.3981 3.732 2.866 2.866 7.2583 8.1301 8.1224 8.9942 8.9904 6.9338 3.732 2.3291 6.7202 8.1325 8.12 9.5323 3.1951 2 10.3926 -1.7984 1.2363 1.2709 -1.7637 1.7704 -0.2637 -0.2429 -1.2637 0.2709 0.2604 0.2363 -1.2846 -1.7637 -0.2637 -1.2637 1.2604 -0.2362 1.7637 0.2671 1.2671 -1.5966 -2.3837 0.0463 1.5683 -0.8562 2.3837 -0.0408 1.5463 -2.3837 1.4625 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 7 8 10 10 11 13 14 16 17 18 19 8 12 8 9 11 9 12 13 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxy-phenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dideuterio-5,7-bis(oxidanyl)-3-(2,3,5,6-tetradeuterio-4-oxidanyl-phenyl)chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,8-dideuterio-5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxy-phenyl)chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/i1D,2D,3D,4D,5D,6D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TZBJGXHYKVUXJN-MZWXYZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09048389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C1=C(C(=C(C(=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[2H])O)[2H])[2H])[2H])O)[2H] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09048389 20 0 0 0 0 0 0 6 1 -1