442424 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 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 16 16 16 10 14 10 26 13 27 15 16 15 7 9 10 17 8 12 18 11 19 20 11 13 21 22 14 15 23 24 25 28 29 30 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 7 9 10 17 1 1 7 6 12 8 18 2 1 10 1 2 6 21 1 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 2 2.866 5.9674 2 3.732 3.732 3.732 4.6783 4.6783 2.866 5.2619 2.866 4.9889 2 2.866 2 3.822 3.822 5.2156 4.4272 3.403 5.8819 4.3751 4.9684 1.4631 2.3291 6.16 2.62 2 1.38 -0.9746 -2.4746 -2.4361 2.0254 2.0254 -0.9746 0.0254 0.3301 -1.2793 -1.4746 -0.4746 0.5254 -2.2299 0.0254 1.5254 3.0254 -1.8198 0.8706 0.6394 0.897 -1.7846 -0.4746 -2.3172 -2.8495 0.3354 -2.7846 -3.0254 3.0254 3.6454 3.0254 6 6 6 6 7 10 17 18 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 357 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000100000000200000000000000040000000001A00000800000D00B08003020800000600880220D2080000080020200000080100004810141200210000500004C000083083C86C080E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,4<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-1-hydroxy-7-(hydroxymethyl)-1,4<I>a</I>,5,7<I>a</I>-tetrahydrocyclopenta[c]pyran-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,4aS,7aS)-7-(hydroxymethyl)-1-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4aS,7aS)-1-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AZKVWQKMDGGDSV-BCMRRPTOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.08412354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=COC(C2C1CC=C2CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.08412354 16 3 3 0 0 0 0 0 1 -1