441581 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 32 33 34 35 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 12 13 13 15 9 29 10 30 11 31 14 33 16 19 19 10 11 20 12 21 13 22 14 23 24 25 26 16 27 28 17 32 18 34 19 35 1 1 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 1 2 1 1 1 9 3 10 11 20 1 1 10 4 9 12 21 1 1 11 5 13 9 22 2 1 12 1 10 14 23 1 1 13 1 2 11 24 1 1 16 7 17 15 32 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 32 33 34 35 4.269 6.001 4.269 2.5369 6.001 2.5369 7.7806 9.4443 4.269 3.403 5.135 3.403 5.135 2.5369 6.001 6.8671 6.9716 7.9497 8.4497 3.732 3.403 5.135 3.403 5.135 1.9264 2.3249 5.789 5.3905 3.732 2 6.538 6.8995 2 6.5108 8.2019 0.3038 0.3038 -2.6962 -1.6962 -1.6962 1.3038 1.397 2.0357 -1.6962 -1.1962 -1.1962 -0.1962 -0.1962 0.3038 1.3038 1.8038 2.7983 3.0062 2.1402 -2.0062 -1.8162 -1.8162 0.4238 0.4238 0.4114 -0.2788 1.8864 1.1961 -3.0062 -1.3862 -1.3862 1.1846 1.6138 3.2132 3.5726 5 6 6 5 5 6 9 10 11 12 13 16 3 4 5 14 2 15 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 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C00000000000000000000000000000100000000240000000000000000000000001A00000800000814B08003000800000600880020D208000000002000000808000000481114020021002250000540000F2183C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2H-furan-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2H-furan-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2<I>H</I>-furan-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-2H-furan-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2H-furan-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYWXNGXVSZRXNA-NVZSGMJQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.08451746 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H16O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.08451746 19 6 6 0 0 0 0 0 1 -1