53299808 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 17 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 6 7 10 11 11 13 13 9 12 22 8 14 23 10 24 25 10 13 15 16 17 18 26 27 28 29 30 31 32 33 34 19 35 20 36 21 37 21 38 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 6 2 12 9 22 2 1 7 2 8 14 23 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 3.8164 2.8641 5.5301 6.3961 5.5301 3.7702 2.8641 3.7702 4.6641 4.6641 6.3961 3.7817 5.5301 2 7.3962 6.8962 2.9215 4.6535 2.9331 4.665 3.8048 3.2362 2.3266 4.1748 3.3765 2.3121 1.4643 1.6879 7.3962 8.0162 7.3962 7.4331 7.2062 6.3592 2.381 5.1868 2.3998 5.2055 -3.2002 1.3134 2.8342 1.3342 -0.1658 0.7995 2.355 2.8688 1.3342 2.3342 2.3342 -0.2004 0.8342 2.8583 2.3342 3.2002 -0.7104 -0.6904 -1.7103 -1.6903 -2.2003 0.4844 2.046 3.3386 3.3479 3.3941 3.1704 2.3226 1.7142 2.3342 2.9542 2.8902 3.7372 3.5102 -0.4066 -0.3742 -2.0265 -1.9941 6 6 8 8 8 8 8 8 6 7 12 12 17 18 19 20 12 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800040000000000000000000000000000000000304080000000000000910000001A02000000000C16A09822320880000400880220D20800020800202500088801000AC8182636813318A2300025E0010CA90788C8A08E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>,7<I>R</I>)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5<I>H</I>-pyrano[4,3-d][1,3]dioxin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17ClO4/c1-9-8-12-13(15(18)21-16(2,3)20-12)14(19-9)10-4-6-11(17)7-5-10/h4-7,9,14H,8H2,1-3H3/t9-,14+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KAPUUVVQAGCKIM-OTYXRUKQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.0815367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17ClO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(C(O1)C3=CC=C(C=C3)Cl)C(=O)OC(O2)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CC2=C([C@@H](O1)C3=CC=C(C=C3)Cl)C(=O)OC(O2)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.0815367 21 2 2 0 0 0 0 0 1 -1