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 6.6341 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 -0.6059 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C000000000000000000000000000001A2448800000000000000122400000000001A00000800000E54B08003020800000600080000900802000000000000000001400000111016000000224000052000070001CBEEFCCF8000000000000000000000000000000184000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,4<I>R</I>,7<I>R</I>,8<I>S</I>,9<I>R</I>,11<I>S</I>)-9-<I>tert</I>-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0<SUP>1,11</SUP>.0<SUP>4,8</SUP>]tetradecane-2,6,13-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-bis(oxidanyl)-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,4R,7R,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 1.0.6 InChI iupac.org 2021.10.14 MOLPUWBMSBJXER-YDGSQGCISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.10016753 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.10016753 23 6 6 0 0 0 0 0 1 -1