152226 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 11 12 12 14 8 21 9 23 10 22 13 29 13 9 10 16 11 17 12 18 13 19 20 15 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 9 10 16 1 1 9 4 8 11 17 1 1 10 5 12 8 18 2 1 11 1 9 13 19 1 1 12 1 2 10 20 3 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 4.5981 6.3301 4.5981 2.866 6.3301 2.866 2 4.5981 3.732 5.4641 3.732 5.4641 2.866 6.3301 7.1962 4.0611 3.1951 5.4641 3.732 5.4641 5.135 6.8671 2.866 6.1181 5.7196 7.5062 7.7331 6.8862 2.3291 0.905 0.905 -2.095 -1.095 -1.095 1.905 0.405 -1.095 -0.595 -0.595 0.405 0.405 0.905 1.905 2.405 -1.405 -0.285 -1.215 1.025 1.025 -2.405 -0.785 -1.715 2.4876 1.7973 1.8681 2.715 2.9419 2.215 5 6 6 5 3 8 9 10 11 12 3 4 5 13 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000240000000000000000000000001A00000800000814B08003020800000600080000900802000000000000000001400000111016000004224000052000070001CA6C0C4000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-6-ethoxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWJBVMJWSPZNJH-XWBUKDKVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.07395278 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1C(C(C(C(O1)C(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.07395278 15 5 4 1 0 0 0 0 1 -1