69933185 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 18 18 18 19 19 20 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 6 9 8 39 10 41 17 25 17 7 10 27 8 28 29 9 30 11 31 12 32 14 33 34 13 35 36 15 37 38 16 40 17 42 43 18 44 19 45 46 22 47 21 23 48 49 22 50 51 52 24 53 54 26 55 56 57 58 59 60 61 62 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 10 7 27 2 1 8 2 7 9 30 1 1 9 1 8 11 31 3 1 10 3 6 12 32 3 1 14 11 40 16 18 44 1 1 19 18 47 22 21 52 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8.4268 7.3391 10.3948 14.3185 13.7832 9.2359 8.9268 7.9268 7.6178 10.1869 6.6668 10.9301 11.8811 6.4589 12.6243 5.5078 13.5753 4.7647 3.8136 2.5352 3.2784 3.0705 2.7431 2 15.2695 2.2079 9.3329 9.5333 8.862 8.2083 7.5208 10.7766 6.5805 6.0472 11.2211 10.4415 11.5901 12.3697 7.5912 6.9196 10.9845 12.9153 12.1357 5.3789 5.2532 4.4736 3.6847 1.9604 2.2067 3.8532 3.6069 2.4808 3.318 3.0717 1.4252 1.6714 15.0779 15.8592 15.4611 2.8144 2.3368 1.6015 -1.3394 1.0085 -2.0387 0.3288 -1.3185 -0.7516 0.1995 0.1995 -0.7516 -1.0606 -1.0606 -0.3915 -0.7005 -2.0387 -0.0313 -2.3478 -0.3404 -1.6786 -1.9876 0.3288 -0.3404 -1.3185 1.3069 1.976 0.0198 2.9542 -1.3639 0.3284 0.8161 0.7519 -1.3639 -1.2522 -0.4466 -1.039 0.156 -0.0097 -1.2479 -1.0822 1.5749 -2.4536 -2.2303 0.5161 0.3504 -2.9542 -1.2969 -1.1312 -2.5941 0.561 -0.197 -0.5726 0.1854 -1.5101 1.0747 1.8327 2.2083 1.4503 -0.5699 -0.1718 0.6094 2.8253 3.5606 3.0831 6 5 3 3 6 8 9 10 10 2 11 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801101200010002400005C0000B0003C8ECACC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-hydroxy-5-[(2R,4S)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]tetrahydrofuran-2-yl]pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-5-[(2R,4S)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]-2-oxolanyl]pentanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-hydroxy-5-[(2<I>R</I>,4<I>S</I>)-4-hydroxy-5-[(2<I>Z</I>,5<I>Z</I>)-undeca-2,5-dienyl]oxolan-2-yl]pentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-hydroxy-5-[(2R,4S)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]oxolan-2-yl]pentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-oxidanyl-5-[(2R,4S)-4-oxidanyl-5-[(2Z,5Z)-undeca-2,5-dienyl]oxolan-2-yl]pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-5-[(2R,4S)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]tetrahydrofuran-2-yl]valeric acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-3-4-5-6-7-8-9-10-11-14-19-18(23)16-20(26-19)17(22)13-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b8-7-,11-10-/t17?,18-,19?,20+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DNEPMZVSZVQGOX-XHPVGEKCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC1C(CC(O1)C(CCCC(=O)OC)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CC1[C@H](C[C@@H](O1)C(CCCC(=O)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 26 4 2 2 2 2 0 0 1 -1