169607 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 8 8 8 8 8 8 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 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 17 17 17 9 13 14 15 17 16 28 15 16 8 10 11 18 9 14 19 12 20 13 15 16 21 22 23 24 25 26 27 29 30 31 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 8 10 11 18 1 1 8 7 9 14 19 1 1 9 1 12 8 20 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 4.5981 2 7.1962 4.5981 6.3301 3.0981 4.5981 3.732 3.732 5.4641 4.5981 2.866 5.4641 2.866 6.3301 4.0981 8.0622 5.135 3.732 3.732 5.1807 3.9992 2.556 2.3291 3.176 6.001 2.556 4.2881 8.3722 8.5991 7.7522 -2.6345 -1.1345 -1.1345 2.0976 0.3655 1.2316 -0.6345 -1.1345 -2.1345 -1.1345 0.3655 -2.6345 -2.1345 -0.6345 -0.6345 1.2315 -0.6345 -0.3245 -0.5145 -2.7545 0.1535 0.205 -2.0976 -2.9445 -3.1714 -2.4445 -0.0976 2.6345 -1.1714 -0.3245 -0.0976 6 5 5 7 8 9 11 14 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 359 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000200000000000000000000000001A00000800000D14A08002020800000600880208D2880000080020200000000100004800041600210000400004A000002081886E0C4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2<I>S</I>,3<I>S</I>,4<I>S</I>)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2<I>H</I>-pyran-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,3S,4S)-3-methanoyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2S,3S,4S)-5-carbomethoxy-3-formyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MQFAJBBHEYTHKF-BIIVOSGPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.07903816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)O)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.07903816 17 3 3 0 0 0 0 0 1 -1