445569 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 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 7 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 9 13 10 25 11 26 13 27 14 28 15 29 16 30 16 10 14 17 11 18 12 19 13 20 21 16 15 22 23 24 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 9 1 10 14 17 1 1 10 2 9 11 18 1 1 11 3 10 12 19 1 1 13 1 12 4 16 2 1 14 5 9 15 22 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 5.135 4.269 2.5369 4.769 6.001 7.7331 2.769 4.269 5.135 4.269 3.403 3.403 4.269 6.001 6.8671 3.769 5.8711 4.8059 3.403 2.7924 3.1909 6.538 6.4685 7.2656 3.732 2 5.389 6.538 8.27 2.459 -0.289 2.211 1.211 -1.655 2.211 1.211 -1.655 -2.521 0.711 1.211 0.711 -0.289 -0.789 1.211 0.711 -1.655 0.286 1.521 1.331 -0.1813 -0.8716 1.521 0.2361 0.2361 2.521 0.901 -1.655 2.521 0.901 -2.1919 6 5 5 6 6 9 10 11 13 14 17 2 3 4 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703C00000000000000000000000000000000000000240000000000000000000000001A00000800000814A08002000800000600080000900802000000000000000001400000111012000004024000050000070001CAECA4C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[(1<I>R</I>)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NNLZBVFSCVTSLA-HXUQBWEZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.06886740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.06886740 16 5 5 0 0 0 0 0 1 -1