53495842 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 19 20 20 21 7 17 9 35 10 37 11 38 17 21 8 9 22 11 13 23 10 24 12 15 14 25 16 26 27 17 20 18 28 29 30 31 32 19 33 34 19 21 36 39 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 1 8 9 22 1 1 8 7 11 13 23 1 1 9 2 10 7 24 2 1 10 3 12 9 15 2 1 11 4 14 8 25 2 1 18 14 21 19 16 36 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 6.9473 5.135 3.6533 5.135 8.5309 2.5369 6.001 6.001 5.135 4.269 5.135 3.403 6.9473 4.269 5.117 2.5369 7.5309 3.403 2.5369 7.2579 3.403 6.091 6.091 5.672 5.672 3.0044 3.8015 3.8705 4.6675 5.4456 5.6428 4.7885 1.9264 2.3249 4.5981 2 3.1647 5.672 7.8646 6.8439 3.9399 -0.8997 -2.095 0.193 1.905 -0.095 2.405 -0.595 0.405 -1.095 -0.595 0.905 -1.095 0.7097 0.405 -0.0651 -0.595 -0.095 0.905 0.405 1.6602 1.905 -1.4402 1.2502 -1.405 1.215 -1.57 -1.57 -0.0699 -0.0699 -0.5909 0.2635 0.4607 -0.4873 -1.1776 -2.405 0.715 -0.1886 2.215 1.7881 2.1217 2.215 5 6 5 6 6 7 8 9 10 11 22 23 2 3 4 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000120000000000000000000000000800000001A00000800000D54A08002020800000600880228D2880000000020000000080100004801141200210002400005C0000B2183CAECF4CE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-10-methyl-3-methylene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-10-methyl-3-methylene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxaldehyde IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>a</I><I>R</I>,4<I>S</I>,6<I>E</I>,10<I>S</I>,11<I>R</I>,11<I>a</I><I>S</I>)-4,10,11-trihydroxy-10-methyl-3-methylidene-2-oxo-4,5,8,9,11,11<I>a</I>-hexahydro-3<I>a</I><I>H</I>-cyclodeca[b]furan-6-carbaldehyde IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-10-methyl-3-methylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3aR,4S,6E,10S,11R,11aS)-10-methyl-3-methylidene-4,10,11-tris(oxidanyl)-2-oxidanylidene-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3aR,4S,6E,10S,11R,11aS)-4,10,11-trihydroxy-2-keto-10-methyl-3-methylene-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carbaldehyde InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O6/c1-8-11-10(17)6-9(7-16)4-3-5-15(2,20)13(18)12(11)21-14(8)19/h4,7,10-13,17-18,20H,1,3,5-6H2,2H3/b9-4+/t10-,11+,12-,13+,15-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FQNVBGUMWBYLOU-ZEAHGJADSA-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 2021.05.07 296.12598835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC=C(CC(C2C(C1O)OC(=O)C2=C)O)C=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1(CC/C=C(\C[C@@H]([C@@H]2[C@@H]([C@H]1O)OC(=O)C2=C)O)/C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.12598835 21 5 5 0 1 1 0 0 1 -1