129648 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 19 19 7 11 9 12 6 25 18 31 20 32 7 8 9 10 21 11 13 22 23 12 14 15 16 17 24 19 26 18 27 20 28 18 29 20 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 6 3 7 8 9 1 1 7 1 10 6 21 2 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 5.9065 8.0505 6.0942 2.417 10.6901 6.4033 6.7123 5.4092 7.0724 7.6904 5.1028 8.3596 4.7276 7.997 4.0936 9.3816 3.7133 3.3942 9.0142 9.7112 6.8879 7.3046 6.5466 4.9255 6.5091 7.5768 3.9094 9.7912 3.2998 9.2035 2 10.884 -1.0402 1.0283 1.4441 -0.136 -1.3159 0.493 -0.458 0.4904 1.2362 -0.6659 -0.4553 0.0772 1.2699 -1.6614 -0.687 -0.1236 1.0616 0.0765 -1.8859 -1.1118 -1.2897 1.811 1.5647 1.8575 1.9048 -2.1174 -1.279 0.3419 1.5236 -2.4762 0.3228 -1.9048 5 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 8 10 10 11 12 13 14 15 16 17 19 3 21 11 13 12 14 15 16 17 19 18 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000120000000346080000000000048914000001A00000800000C54A098023006800006008002204200000208002020000888000608880D272286311A827820A5C0150BB807C0E0FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,11aS)-6,11a-dihydrobenzofuro[3,2-c]chromene-3,6a,9-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,11aS)-6,11a-dihydrobenzofuro[3,2-c][1]benzopyran-3,6a,9-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>S</I>,11<I>a</I><I>S</I>)-6,11<I>a</I>-dihydro-[1]benzofuro[3,2-c]chromene-3,6<I>a</I>,9-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,11aS)-6,11a-dihydrobenzofuro[3,2-c]chromene-3,6a,9-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMXOFBXZEKTJIK-LSDHHAIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.06847348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.06847348 20 2 2 0 0 0 0 0 1 -1