16758008 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 19 19 20 20 11 13 6 28 17 33 18 32 21 7 8 11 9 22 23 10 12 10 14 15 24 25 13 16 19 17 26 18 27 20 29 18 21 30 21 31 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 2 8 7 11 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 33 5.5301 7.2622 6.9742 4.9431 2 6.3961 7.1332 5.5301 6.728 5.7393 6.3961 4.6641 4.6641 7.1646 5.1186 3.7702 6.5631 5.5332 3.7702 2.8641 2.8641 7.6697 7.4986 7.0067 6.6082 7.7819 4.5027 7.7991 3.7773 3.7773 2.3284 5.1935 7.5911 3.0446 2.0446 -2.7238 -2.5121 3.0687 1.5446 0.8775 1.0446 -0.0303 0.0727 2.5446 1.5446 2.5446 -0.9693 -0.756 1.0099 -1.8122 -1.7048 3.0792 1.5238 2.5654 0.5667 1.3783 2.4369 3.1272 -1.0264 -0.6846 1.7346 0.3899 3.6992 1.2117 -3.0792 -2.7857 6 8 8 8 8 8 8 6 9 9 10 14 15 17 2 10 14 15 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783800000000000000000000000000000180000000304080000000000060810000001A00000800000C44A098023006800006008802A05200000208002020000888000688C809262282311282700124C0110BB98780E0F40EA0000100001040004000020000208001800008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR)-6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR)-6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c][1]benzopyran-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>a</I><I>R</I>)-6<I>a</I>,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR)-6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR)-6a,9,10-tris(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR)-6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,18-20H,6-7H2/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGERTGWKXFAEFR-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OC[C@]31O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.06847348 21 1 1 0 0 0 0 0 1 -1