54683147 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 12 13 14 14 16 18 18 19 12 15 11 20 13 23 16 24 17 25 15 19 26 20 10 11 13 14 15 12 18 16 17 21 17 19 22 20 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 2 2 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 6.9343 6.0522 4.3198 2.5381 2.5381 6.0682 8.7202 6.9464 5.2022 5.2022 6.0682 6.9343 4.3083 4.3083 6.0682 3.4022 3.4022 7.8443 7.8523 6.9502 4.3154 8.3776 3.7865 2 2.5405 9.256 -1.2846 1.2569 1.25 0.2395 -1.8088 -2.7846 1.7605 2.7846 -0.2846 -1.2846 0.2154 -0.2846 0.25 -1.8193 -1.7846 -0.2638 -1.3054 0.2222 1.2638 1.7846 -2.4392 -0.094 1.5662 -0.0684 -2.4288 1.4484 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 9 9 9 10 10 11 12 13 14 16 18 19 12 15 11 20 10 11 13 14 15 12 18 16 17 17 19 20 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180703C00000000000000000000000000000000000000304080000000000000810000001A00000800000C04809800300E80000600880220D208020208002420000088014688C809273282341A82710125C0150BB987CAECBCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,8,9,10-tetrahydroxypyrano[3,2-c]isochromene-2,6-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,8,9,10-tetrahydroxypyrano[3,2-c][2]benzopyran-2,6-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,8,9,10-tetrahydroxypyrano[3,2-c]isochromene-2,6-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,8,9,10-tetrahydroxypyrano[3,2-c]isochromene-2,6-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,8,9,10-tetrakis(oxidanyl)pyrano[3,2-c]isochromene-2,6-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,8,9,10-tetrahydroxypyran[3,2-c]isochromene-2,6-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H6O8/c13-4-1-3-7(9(16)8(4)15)10-6(19-11(3)17)2-5(14)12(18)20-10/h1-2,13-16H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VYKVZHXHVUVABA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.00626715 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H6O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C2C(=C(C(=C1O)O)O)C3=C(C=C(C(=O)O3)O)OC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C2C(=C(C(=C1O)O)O)C3=C(C=C(C(=O)O3)O)OC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.00626715 20 0 0 0 0 0 0 0 1 -1