5284627 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 16 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 9 10 11 16 13 15 13 16 12 17 14 17 18 42 43 12 13 23 14 24 18 15 25 26 27 19 20 21 22 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 23 1 1 12 5 11 14 24 1 1 13 3 4 11 18 1 1 14 6 12 15 25 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 8.669 5.4141 6.0709 6.8079 3.3926 3.3926 7.803 9.169 8.169 9.535 5.2049 4.3388 6.0709 4.3388 5.2049 6.4028 2.809 6.9369 6.2983 7.3163 2 2 4.5179 4.2489 4.2489 5.6034 4.8063 7.3354 6.5384 5.6817 6.2335 6.9149 7.0642 7.8827 7.5685 2.3644 1.4984 1.6356 1.6356 1.4984 2.3644 10.0719 9.535 0.9747 -0.9971 1.4747 -0.1924 0.17 1.7794 0.4747 0.1087 1.8407 1.4747 -0.0253 0.4747 0.4747 1.4747 1.9747 -1.1002 0.9747 0.9747 -2.0947 -1.5069 1.5625 0.3869 -0.5258 -0.3705 2.3199 2.4496 2.4496 1.4496 1.4496 -2.0299 -2.7113 -2.1595 -2.0733 -1.7591 -0.9405 2.0641 1.9269 1.0609 0.8885 0.0225 -0.1147 1.1647 2.0947 6 5 6 5 11 12 13 14 23 24 18 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 556 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E0723C00400000000000000000000000000122400000240000000000000048000000001A00104000000814A08002020800000400000000000030000000000000000000000000110002000000220000050000060001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfamic acid [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,2<I>S</I>,6<I>S</I>,9<I>R</I>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-6-yl]methyl sulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sulfamic acid [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KJADKKWYZYXHBB-XBWDGYHZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.09878780 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H21NO8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.09878780 22 4 4 0 0 0 0 0 1 1