70972700 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 10 13 9 14 9 33 13 18 42 18 43 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 32 15 34 35 36 16 17 18 19 20 37 38 21 39 21 40 41 1 1 1 1 1 1 2 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 1 2 1 1 1 1 1 2 1 1 7 8 9 10 11 3 1 9 2 3 7 24 3 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 6.3301 2.866 3.732 7.1962 9.7942 8.0622 4.5981 4.0981 3.732 5.4641 5.0981 4.5981 7.1962 2 8.0622 8.9282 8.0622 8.9282 9.7942 8.9282 9.7942 3.6231 3.6231 4.269 5.8626 5.0656 4.5611 5.4081 5.635 5.135 4.9081 4.0611 3.1951 1.69 1.4631 2.31 7.5252 9.4651 10.3312 8.9282 10.3312 9.7942 8.0622 -0.405 -0.405 -1.905 1.095 1.595 1.595 -0.405 0.461 -0.905 0.095 -1.271 1.327 0.095 -0.905 -0.405 0.095 -1.405 1.095 -0.405 -1.905 -1.405 0.8596 0.0625 -1.215 0.5699 0.5699 -1.581 -1.808 -0.961 1.017 1.864 1.637 -2.215 -0.3681 -1.215 -1.4419 -1.715 0.785 -0.095 -2.525 -1.715 2.215 2.215 3 3 8 8 8 8 8 8 7 9 15 15 16 17 19 20 11 3 16 17 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000E00B09803320880000600880220D208000200002400000888010008C818363280351882710025C00108B987CAC8A08F80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[hydroxy(methoxy)methyl]-2-methyl-butyl] 2-(dihydroxymethyl)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(dihydroxymethyl)benzoic acid [2-[hydroxy(methoxy)methyl]-2-methylbutyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[hydroxy(methoxy)methyl]-2-methylbutyl] 2-(dihydroxymethyl)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[hydroxy(methoxy)methyl]-2-methylbutyl] 2-(dihydroxymethyl)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[methoxy(oxidanyl)methyl]-2-methyl-butyl] 2-[bis(oxidanyl)methyl]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(dihydroxymethyl)benzoic acid [2-[hydroxy(methoxy)methyl]-2-methyl-butyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O6/c1-4-15(2,14(19)20-3)9-21-13(18)11-8-6-5-7-10(11)12(16)17/h5-8,12,14,16-17,19H,4,9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KRIZEZLHAQVOHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(COC(=O)C1=CC=CC=C1C(O)O)C(O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(COC(=O)C1=CC=CC=C1C(O)O)C(O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.14163842 21 2 0 2 0 0 0 0 1 -1