5281567 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 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 14 15 15 16 16 18 19 19 20 20 20 6 17 12 19 14 19 9 20 17 7 8 21 9 22 23 11 24 15 11 13 16 25 13 14 26 18 17 27 18 28 29 30 31 32 33 34 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 6 1 8 7 21 2 1 8 6 24 11 25 10 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 3.732 9.8744 9.8744 3.732 2 4.5981 4.5981 5.4641 3.732 7.1962 6.3301 8.9282 8.0622 8.9282 2.866 7.1962 2.866 8.0622 10.458 2.866 4.5981 5.2087 4.8101 5.4641 6.3301 8.0622 2.3291 6.6592 8.0622 10.9189 10.9189 3.176 2.3291 2.556 -1 -0.6953 -2.3047 2 -1 -0.5 0.5 -1 1 -1 -0.5 -1 -0.5 -2 0.5 -2 -0.5 -2.5 -1.5 2.5 -1.12 0.3923 1.0826 -1.62 0.12 0.12 0.81 -2.31 -3.12 -1.9147 -1.0853 3.0369 2.81 1.9631 6 8 8 8 8 8 8 6 10 10 12 12 14 16 8 13 16 13 14 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 428 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 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 00000371C0703800000000000000000000000000000120000000304000000000000048010000001A00000000000C14A09803320E80000400880220D208000208002020000888000688C81D262284311AA2302225C0110EA90780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-[(<I>E</I>)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GTEXBOVBADJOQH-FWEMWIAWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.08412354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.08412354 20 1 1 0 1 1 0 0 1 -1