11068391 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 8 8 8 8 8 8 6 6 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 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 18 19 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 7 11 8 18 14 25 17 21 18 20 8 12 13 9 27 10 28 29 11 14 15 30 31 32 33 34 35 16 17 36 17 20 19 23 24 37 22 22 26 38 39 40 41 42 43 44 45 46 47 48 49 50 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 7 9 27 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 44 45 46 47 48 49 50 7.2901 9.0602 5.5301 3.7702 8.1884 3.7817 8.1962 8.1962 7.2901 6.3961 6.3961 9.1962 8.6928 5.5301 5.5301 4.6641 4.6641 9.0564 9.9205 3.7702 2.8641 2.8641 9.9166 10.7884 6.3961 2 8.1926 7.6837 6.8855 9.1938 9.8162 9.1985 8.1547 9.0008 9.231 5.5301 10.4562 2.3284 10.5366 9.9142 9.2966 10.4805 11.3266 11.0964 6.7062 6.9331 6.0862 1.6879 1.4643 2.3121 -2.104 -0.0452 0.9306 -2.104 1.4514 0.9652 -1.5902 -0.5485 -0.0347 -0.5694 -1.5694 -1.594 -2.4581 -0.0694 -2.0694 -0.5694 -1.5694 0.9548 1.4581 -0.0347 -1.5902 -0.5485 2.4581 0.9615 1.4306 -2.0935 0.0715 0.4443 0.4351 -2.214 -1.5964 -0.974 -2.766 -2.9962 -2.1502 -2.6894 1.7702 -0.2365 2.4605 3.0781 2.4557 0.4233 0.6535 1.4996 0.8937 1.7406 1.9676 -1.5578 -2.4056 -2.6292 8 8 5 8 8 8 8 8 8 8 8 8 4 4 8 10 10 11 14 15 16 16 20 21 17 21 2 11 14 15 16 17 17 20 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000000000D54A09802320E800004008802A0D208000208002420000088010608C80D273684351A823960A5E0150AA907C8ECFCCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropanoic acid [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g][1]benzopyran-3-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3<I>R</I>)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxidanylidene-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropionic acid [(3R)-6-keto-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-3-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YLXXSWJDIFLXSG-MRXNPFEDSA-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 2021.05.07 360.15728848 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H24O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C(C)C)(C)C)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@@H](C3)OC(=O)C(C)C)(C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.15728848 26 1 1 0 0 0 0 0 1 -1