5281565 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 16 17 4 10 6 16 10 5 7 18 6 19 20 8 9 21 10 22 11 23 12 13 14 24 15 25 17 26 17 27 28 29 30 31 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 4 1 7 5 18 2 1 7 4 21 9 23 11 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 7.1962 7.1962 8.9282 6.3301 6.3301 7.1962 5.4641 8.0622 4.5981 8.0622 3.732 2.866 3.732 2 2.866 8.0622 2 6.3301 6.1181 5.7196 5.4641 8.5991 4.5981 2.866 4.269 1.4631 2.866 8.3722 8.5991 7.7522 1.4631 -1 2 -1 -0.5 0.5 1 -1 0.5 -0.5 -0.5 -1 -0.5 -2 -1 -2.5 2.5 -2 -1.12 1.0826 0.3923 -1.62 0.81 0.12 0.12 -2.31 -0.69 -3.12 1.9631 2.81 3.0369 -2.31 5 8 8 8 8 8 8 4 11 11 12 13 14 15 7 12 13 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 324 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000000000C14A09802320880000400880220D208000208002020000888000000C808242280311082300025C00008A9070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-4-methoxy-2-[(<I>E</I>)-2-phenylethenyl]-2,3-dihydropyran-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XEAQIWGXBXCYFX-GUOLPTJISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.094294304 17 1 1 0 1 1 0 0 1 -1