440667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 10 11 7 12 8 17 10 18 9 11 12 8 9 13 10 14 11 15 16 12 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 10 7 14 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5.0929 2.5896 2.1738 4.0051 6.1807 6.853 4.2839 3.3328 4.5929 3.1249 5.5929 5.9019 4.1509 3.4617 3.2112 3.7445 2 2.0449 -0.3665 0.5814 -1.3749 1.9814 1.9814 -0.0877 0.2213 -0.0877 1.1723 -1.0659 1.1723 0.2213 -0.6183 0.5187 -1.6798 -1.0875 0.3898 -1.9814 5 6 7 8 13 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000120000000000000000000000000000000001A00000800000814A080020008000006000800809008020000000000000000014000000110160800040240000520000300018A6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>R</I>)-5-[(1<I>S</I>)-1,2-dihydroxyethyl]oxolane-2,3,4-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-5-[(1S)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SBJKKFFYIZUCET-JLAZNSOCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.01643791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C1C(=O)C(=O)C(=O)O1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.01643791 12 2 2 0 0 0 0 0 1 -1