171001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 5 8 8 9 6 16 7 17 6 9 10 7 11 8 12 13 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 9 10 1 1 6 3 5 7 11 1 1 7 4 8 6 12 2 1 8 1 2 7 13 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5.1199 6.3568 2.7431 2.1183 4.6421 3.2431 2.9843 4.3832 6.0148 4.8621 3.6416 2.4924 4.1632 6.5932 5.7803 3.0531 1.5813 1.9302 0.3293 -1.3932 0.9387 -0.0184 -0.5272 0.4387 0.9475 -0.6104 -0.8394 -1.0022 0.0613 1.7686 -0.8337 -1.1844 -1.9302 0.6287 5 6 5 6 5 6 7 8 10 3 4 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000122400000240000000000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070000C020000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8O4/c6-3-2-1-8-5(9-2)4(3)7/h2-7H,1H2/t2-,3+,4-,5-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OYJJPEGOLXZHDM-KKQCNMDGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.04225873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C(O1)O2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@@H]([C@H]([C@H](O1)O2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.04225873 9 4 4 0 0 0 0 0 1 -1