3032325 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 15 15 8 8 8 8 8 8 8 8 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 2 2 2 2 3 4 5 6 7 8 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 3 5 6 9 4 7 8 10 27 28 47 48 49 50 12 13 15 14 16 17 29 30 18 31 32 19 21 20 22 33 34 35 36 37 38 23 39 24 40 25 41 26 42 27 43 28 44 27 45 28 46 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 11 13 15 12 16 14 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 5.4641 2.866 4.5981 3.732 6.3301 4.9641 2 3.366 5.9641 2.366 4.5981 3.732 5.4641 2.866 4.5981 3.732 6.3301 2 3.732 4.5981 5.4641 2.866 3.732 4.5981 5.4641 2.866 4.5981 3.732 5.0656 5.8626 3.2646 2.4675 6.6401 6.8671 6.0201 1.69 1.4631 2.31 3.1951 5.135 6.001 2.3291 3.1951 5.135 6.001 2.3291 6.3301 4.3441 2 3.986 4.75 -4.75 4.25 -4.25 5.25 5.616 -5.25 -5.616 3.884 -3.884 0.25 -0.25 -0.25 0.25 1.25 -1.25 0.25 -0.25 1.75 -1.75 1.75 -1.75 2.75 -2.75 2.75 -2.75 3.25 -3.25 -0.7249 -0.7249 0.7249 0.7249 -0.2869 0.56 0.7869 0.2869 -0.56 -0.7869 1.44 -1.44 1.44 -1.44 3.06 -3.06 3.06 -3.06 5.87 5.616 -5.87 -5.616 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 19 20 21 22 23 24 25 26 19 21 20 22 23 24 25 26 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C03000000000000000000000000000000000000306000000000000000014000001A00000820000C0480980032068000011080422042008002000020200008880006088808262280111280300024C01108880780C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-1-ethyl-2-(4-phosphonooxyphenyl)but-1-enyl]phenyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(<I>E</I>)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-1-ethyl-2-(4-phosphonooxyphenyl)but-1-enyl]phenyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NLORYLAYLIXTID-ISLYRVAYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.07899165 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22O8P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.07899165 28 0 0 0 1 1 0 0 1 -1