219721 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 20 20 9 12 12 14 10 15 11 16 13 17 15 16 17 10 13 21 11 22 12 23 24 14 25 26 27 18 19 20 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 2 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 9 1 10 13 21 3 1 10 3 9 11 22 3 1 11 4 10 12 23 3 1 12 1 2 11 24 3 1 13 5 9 14 25 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 4.5437 2.6773 7.3534 7.9782 3.6942 8.8534 7.1122 2 5.0214 6.8534 7.1122 5.2803 3.4863 2.5727 8.3534 7.9782 2.9511 8.8534 8.8443 3.159 5.4919 6.4446 7.6041 5.6604 3.0045 1.9663 2.3812 8.3165 9.1634 9.3903 9.1543 9.3812 8.5343 2.5525 3.2879 3.7654 2.7793 0.9888 -0.7941 1.5378 -1.3906 0.0719 3.0378 -1.7507 0.8307 0.0719 1.0378 1.7967 -0.4124 -0.0057 -0.7941 2.5378 -2.0597 -1.6601 3.0378 -3.0378 1.2345 -0.3942 0.6604 2.2864 -0.8026 0.1232 -0.5953 -1.9701 -2.1971 -1.3501 2.5009 3.3478 3.5748 -3.1667 -3.6443 -2.9089 3 3 3 3 3 9 10 11 12 13 1 3 4 1 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703C00000000000000000000000000000120000000240000000480000000000000001A00000000000814B08003020800000400080000900800000000000000000000000000110002000000220000050000060001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (6,7-diacetoxy-4,8-dioxabicyclo[3.2.1]octan-2-yl) acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid (6,7-diacetyloxy-4,8-dioxabicyclo[3.2.1]octan-2-yl) ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (6,7-diacetyloxy-4,8-dioxabicyclo[3.2.1]octan-2-yl) acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (6,7-diacetyloxy-4,8-dioxabicyclo[3.2.1]octan-2-yl) ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid (6,7-diacetoxy-4,8-dioxabicyclo[3.2.1]octan-2-yl) ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H16O8/c1-5(13)17-8-4-16-12-11(19-7(3)15)10(9(8)20-12)18-6(2)14/h8-12H,4H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NVLOPTSHMAWLPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 288.084517 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H16O8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 288.25064 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC1COC2C(C(C1O2)OC(=O)C)OC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OC1COC2C(C(C1O2)OC(=O)C)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 97.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 288.084517 20 5 0 5 0 0 0 0 1 1