5282411 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 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 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 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 7 12 9 35 16 47 24 57 24 7 8 11 26 10 27 9 13 28 10 29 30 31 12 32 33 14 15 34 17 36 16 37 18 38 19 39 40 20 41 42 21 43 44 22 45 46 24 50 51 23 48 49 25 52 53 54 55 56 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 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 6 7 8 11 26 1 1 7 1 10 6 27 2 1 8 6 13 9 28 2 1 9 2 8 10 29 1 1 16 3 18 15 38 2 1 12 1 11 14 17 36 1 1 13 8 34 15 37 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 46 47 48 49 50 51 52 53 54 55 56 57 9.0459 5.5609 6.2216 14.1295 14.1295 8.0997 8.0997 7.1487 6.5609 7.1487 9.0459 9.6295 6.8396 10.6295 5.8615 5.5525 11.1295 4.5743 12.1295 4.2653 12.6295 3.2872 2.9782 13.6295 2 8.1008 8.1008 6.5363 6.2794 6.6117 7.4008 9.5833 8.7949 7.2545 5.2509 10.9395 5.4466 6.1589 10.5469 11.2372 3.9604 4.5527 12.7122 12.0219 4.8793 4.287 6.03 2.6732 3.2655 12.0469 12.7372 3.5921 2.9998 2.1289 1.3936 1.8711 14.7495 -2.2281 -1.4234 2.2388 -4.0215 -2.2894 -0.9234 -1.9234 -0.6144 -1.4234 -2.2324 -0.6187 -1.4234 0.3367 -1.4234 0.5446 1.4956 -2.2894 1.7036 -2.2894 2.6546 -3.1555 2.8625 3.8136 -3.1555 4.0215 -0.0734 -2.7734 -0.5174 -1.9758 -2.5424 -2.7988 -0.3094 -0.0518 0.7974 -1.9603 -0.8865 0.0838 1.3667 -2.5015 -2.9 1.6173 1.0839 -2.0774 -1.6788 2.7409 3.2742 2.8284 2.7762 2.2429 -3.3675 -3.766 3.8999 4.4332 4.6279 4.1504 3.415 -4.0215 6 6 6 5 6 6 7 8 9 16 26 27 13 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838000000000000000000000000000001A2000000000000000000120000000000001A00000800000D14A08002020800000600880020D2080000080020200008080100000800141200010002500005C000081003C8E0AC0E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-5-[(3<I>a</I><I>R</I>,4<I>R</I>,5<I>R</I>,6<I>a</I><I>S</I>)-5-hydroxy-4-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]-3,3<I>a</I>,4,5,6,6<I>a</I>-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(3aR,4R,5R,6aS)-5-oxidanyl-4-[(E,3S)-3-oxidanyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KAQKFAOMNZTLHT-OZUDYXHBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.22497412 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.22497412 25 5 5 0 2 2 0 0 1 -1