93321 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 6 6 6 6 6 6 6 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 1 1 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 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 11 13 7 46 8 47 9 48 12 55 8 9 25 10 26 11 27 12 28 29 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 20 44 45 21 49 50 22 51 52 23 53 54 24 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 3 8 9 25 1 1 8 4 7 10 26 1 1 9 5 11 7 27 2 1 10 1 8 12 28 1 1 11 1 2 9 29 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 4.269 6.001 4.269 2.5369 6.001 2.5369 4.269 3.403 5.135 3.403 5.135 2.5369 6.001 6.8671 6.8671 7.7331 7.7331 8.5991 8.5991 9.4651 9.4651 10.3312 10.3312 11.1972 3.732 3.403 5.135 3.403 5.135 1.9264 2.3249 5.789 5.3905 7.0791 7.4776 6.655 6.2565 7.9451 8.3437 7.521 7.1225 8.8112 9.2097 8.3871 7.9885 3.732 2 6.538 9.6772 10.0757 9.2531 8.8546 10.5432 10.9417 2 10.1191 9.7206 11.5072 11.7341 10.8872 -2.845 -2.845 -5.845 -4.845 -4.845 -1.845 -4.845 -4.345 -4.345 -3.345 -3.345 -2.845 -1.845 -1.345 -0.345 0.155 1.155 1.655 2.655 3.155 4.155 4.655 5.655 6.155 -5.155 -4.965 -4.965 -2.725 -2.725 -2.7373 -3.4276 -1.2624 -1.9527 -1.9276 -1.2373 0.2376 -0.4527 -0.4276 0.2627 1.7376 1.0473 1.0724 1.7627 3.2376 2.5473 -6.155 -4.535 -4.535 2.5724 3.2627 4.7376 4.0473 4.0724 4.7627 -1.535 6.2376 5.5473 5.6181 6.465 6.6919 5 6 6 5 5 7 8 9 10 11 3 4 5 12 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000240000000000000000000000001A00000800000814B08003020800000600000000000000000000000000000000000000111002000000224000050000070001C0E0AC0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-lauryloxy-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYIDGJJWBIBVIA-UYTYNIKBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.25118886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H36O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.25118886 24 5 5 0 0 0 0 0 1 -1