73581 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 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 14 18 12 20 14 19 11 31 15 41 18 19 20 10 11 14 15 12 17 18 13 16 13 24 25 26 27 19 28 21 22 23 20 29 30 32 33 34 35 36 37 38 39 40 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 1 1 1 1 1 1 1 9 10 14 11 15 2 1 10 9 17 12 18 2 1 11 4 13 9 16 2 1 12 2 13 10 24 2 1 14 1 9 3 27 2 1 15 5 19 9 28 2 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 3.7568 3.7548 5.5503 6.4573 6.8802 2.4972 7.3011 2 5.0605 4.2515 5.8695 4.5605 5.5605 4.7509 6.0487 6.3995 3.2574 3.4488 6.3508 2.9511 6.9294 5.93 7.3988 4.8221 6.167 5.4957 4.4879 5.8703 2.6508 3.321 7.0589 7.4552 7.2579 6.4036 6.4774 5.6389 5.3826 7.3772 8.0185 7.4205 7.4362 -1.3404 1.7244 -1.9221 -0.6179 0.1538 -0.0879 -1.6542 1.4484 -0.3967 0.1911 0.1911 1.1422 1.1422 -1.3413 -0.4018 1.0392 0.1937 -0.3953 -1.3427 1.1394 1.8872 1.9221 1.0043 1.9509 1.2711 1.7588 -2.1496 0.192 0.0657 -0.423 -0.7679 1.5587 2.413 2.2158 2.2132 2.4696 1.6311 0.3847 0.9826 1.6239 -0.1204 5 5 6 6 6 5 9 10 11 12 14 15 15 17 4 24 27 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 650 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703C000000000000000000000000000001A2448800000000000000122400000000001A00000800000E54B08003020800000600080000900802000000000000000001400000111016000000224000052000070001CBEEFCCF8000000000000000000000000000000184000C000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MOLPUWBMSBJXER-YDGSQGCISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.100168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H18O8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.29862 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 119 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.100168 23 6 6 0 0 0 0 0 1 6