60125931 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 44 45 8 8 8 8 8 8 6 6 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 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 19 19 20 20 20 21 21 22 23 23 23 9 18 8 22 12 41 15 42 18 22 8 9 11 24 10 25 14 26 13 27 28 18 19 13 15 29 21 17 30 16 31 17 32 33 20 34 35 36 37 38 39 40 23 43 44 45 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 9 24 2 1 8 2 7 10 25 1 1 9 1 7 14 26 1 1 12 3 15 13 29 2 1 15 4 16 12 31 2 1 14 9 30 17 20 16 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 42 43 44 45 5.0228 3.5 6.0981 7.8301 3.5341 2 4.366 4.366 5.232 5.232 3.629 6.0981 5.232 6.0981 6.9641 6.9641 6.0981 4.0341 2.6785 5.8928 4.366 2.5 2 3.589 4.366 5.9191 5.4441 5.8426 5.5611 6.635 6.9641 7.1761 7.5747 2.217 2.5506 6.4755 5.6808 5.3102 4.366 3.8291 6.635 8.367 2.537 1.6901 1.4631 -2.4064 0.5654 3.0654 2.0654 -3.3754 -0.3006 -0.9346 0.0654 -1.4346 0.5654 -1.6016 2.0654 1.5654 -0.9346 1.5654 0.5654 0.0654 -2.5094 -1.9123 0.6293 2.0654 0.5655 1.4316 -0.5898 0.6854 -1.9351 -0.0172 0.6731 2.3754 -1.2446 2.1854 -0.0172 0.6731 -1.4982 -2.519 0.8413 1.2119 0.4172 2.6854 1.7554 3.3754 1.7554 1.7415 1.9685 1.1216 5 6 6 5 5 7 8 9 12 15 24 2 26 3 4 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 576 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000120000000000000000000000000800000001A00000800000D14A08002020800000600880220D2080000000020000000080100004801141200210002500005C000093083CAE8FC8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3aR,4R,7R,8S,10E,11aR)-7,8-dihydroxy-10-methyl-3,6-dimethylene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(3aR,4R,7R,8S,10E,11aR)-7,8-dihydroxy-10-methyl-3,6-dimethylene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3<I>a</I><I>R</I>,4<I>R</I>,7<I>R</I>,8<I>S</I>,10<I>E</I>,11<I>a</I><I>R</I>)-7,8-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11<I>a</I>-hexahydro-3<I>a</I><I>H</I>-cyclodeca[b]furan-4-yl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3aR,4R,7R,8S,10E,11aR)-7,8-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3aR,4R,7R,8S,10E,11aR)-10-methyl-3,6-dimethylidene-7,8-bis(oxidanyl)-2-oxidanylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(3aR,4R,7R,8S,10E,11aR)-7,8-dihydroxy-2-keto-10-methyl-3,6-dimethylene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22O6/c1-8-5-12(19)16(20)9(2)7-14(22-11(4)18)15-10(3)17(21)23-13(15)6-8/h6,12-16,19-20H,2-3,5,7H2,1,4H3/b8-6+/t12-,13+,14+,15-,16+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZYVKKTDXEFDXIW-HAJMUIEUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2C(C(CC(=C)C(C(C1)O)O)OC(=O)C)C(=C)C(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C/1=C\[C@@H]2[C@@H]([C@@H](CC(=C)[C@H]([C@H](C1)O)O)OC(=O)C)C(=C)C(=O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14163842 23 5 5 0 1 1 0 0 1 -1