11823236 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 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 20 21 21 21 22 23 6 12 7 16 13 22 16 22 7 10 11 8 24 9 25 26 12 13 27 28 29 30 31 32 14 15 17 33 17 19 18 34 20 21 35 23 36 37 38 39 40 41 42 23 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 2 6 8 24 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 39 40 41 42 43 5.4983 3.7282 7.2422 4.6 8.1364 4.5923 4.5923 5.4983 6.3923 3.5923 4.0956 6.3923 7.2583 7.2583 8.1243 3.732 8.1243 2.868 9.0343 2.8718 2 8.1403 9.0424 4.0547 5.9029 5.1047 3.5899 2.9723 3.5947 3.5575 3.7877 4.6337 7.2583 8.6613 2.3322 9.5676 3.4918 2.8742 2.2518 1.6921 1.4619 2.3079 9.5805 -2.1249 -0.0661 0.9513 1.4306 2.479 -1.6111 -0.5694 -0.0556 -0.5902 -1.6149 -2.479 -1.5902 -0.0902 -2.0902 -0.5902 0.9339 -1.5902 1.4372 -0.0834 2.4372 0.9406 1.479 0.9582 -0.8784 0.4142 0.4234 -0.9949 -1.6173 -2.2349 -2.1711 -3.0171 -2.7869 -2.7102 -1.9002 1.7493 -0.3996 2.4348 3.0572 2.4396 1.4787 0.6326 0.4024 1.2661 8 8 6 8 8 8 8 8 8 8 8 8 3 3 7 9 9 12 13 14 15 15 19 22 13 22 2 12 13 14 15 17 17 19 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000000000D54A09802320E80000400880220D208000208002020000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] 2-methylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropanoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9<I>R</I>)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] 2-methylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] 2-methylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(9R)-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-h]chromen-9-yl] 2-methylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropionic acid [(9R)-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-9-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PKHNHXIOSSYBJU-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.13107373 23 1 1 0 0 0 0 0 1 -1