11033588 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 8 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 17 18 18 19 20 20 20 21 21 21 6 10 7 32 13 20 16 18 17 7 11 12 8 22 9 23 24 10 13 14 25 26 27 28 29 30 15 16 31 16 17 19 19 21 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 2 6 8 22 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 3.9061 2.1359 5.666 7.426 7.4144 3 3 3.9061 4.8 4.8 2 2.5033 5.666 5.666 6.532 6.532 7.426 8.3321 8.3321 4.8 9.1962 3.0036 4.3107 3.5124 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 5.666 2.1383 8.8678 5.11 4.2631 4.49 8.8841 9.7319 9.5082 -1.5903 0.4685 1.4444 -1.5903 1.479 -1.0764 -0.0348 0.479 -0.0556 -1.0556 -1.0803 -1.9444 0.4444 -1.5556 -0.0556 -1.0556 0.479 -1.0764 -0.0348 1.9444 -1.5798 0.5852 0.9488 0.9581 -0.4603 -1.0827 -1.7003 -1.6364 -2.4825 -2.2523 -2.1756 1.0885 0.2773 2.4813 2.2544 1.4074 -2.1155 -1.8918 -1.044 8 8 6 8 8 8 8 8 8 8 8 8 4 4 7 9 9 10 13 14 15 15 17 18 16 18 2 10 13 14 15 16 16 17 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 469 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000800000C54A098023206800006008802A05200000208002420000088010608C80D373684351A827960A5E0150BA907C8ECFCCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g][1]benzopyran-6-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-5-methoxy-2,2,8-trimethyl-3-oxidanyl-3,4-dihydropyrano[3,2-g]chromen-6-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(18)16(2,3)21-11/h5,7,13,18H,6H2,1-4H3/t13-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGCZPPRRLCNDAZ-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(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)O)(C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.11542367 21 1 1 0 0 0 0 0 1 -1