44144312 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 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 19 19 19 20 21 6 10 8 17 7 31 13 20 20 7 11 12 8 22 9 23 10 13 14 24 25 26 27 28 29 15 16 30 16 18 32 19 33 34 21 35 36 37 38 21 39 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 7 3 8 6 22 2 1 8 2 7 9 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 39 4.3083 4.3198 2.5381 6.0522 6.9464 3.4022 3.4022 4.3083 5.2022 5.2022 2.4022 2.9056 6.0682 6.0682 6.9343 6.9343 3.4597 7.8443 3.4712 6.9502 7.8523 2.8647 3.7744 2.3998 1.7822 2.4046 2.3674 2.5976 3.4437 6.0682 2 7.4712 2.8504 3.2409 8.3776 4.0912 3.4784 2.8513 8.3904 -2.1249 0.9443 -0.0661 0.9513 2.479 -1.6111 -0.5694 -0.0556 -0.5902 -1.5902 -1.6149 -2.479 -0.0902 -2.0902 -0.5902 -1.5902 1.4543 -0.0834 2.4543 1.479 0.9582 -0.8784 0.2596 -0.9949 -1.6173 -2.2349 -2.1711 -3.0171 -2.7869 -2.7102 -0.374 -1.9002 1.569 0.8742 -0.3996 2.4471 3.0742 2.4614 1.2661 8 8 5 6 8 8 8 8 8 8 8 8 8 4 4 7 8 9 9 10 13 14 15 15 18 20 13 20 3 2 10 13 14 15 16 16 18 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 444 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000800000C54A09802320E80000600880220D208000208002020000888000608C80D372284311A827A20A5C0150BA987C0E0FC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9S,10R)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9S,10R)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f][1]benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>S</I>,10<I>R</I>)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9S,10R)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9S,10R)-10-ethoxy-8,8-dimethyl-9-oxidanyl-9,10-dihydropyrano[2,3-f]chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9S,10R)-10-ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18O5/c1-4-19-14-12-10(21-16(2,3)15(14)18)7-5-9-6-8-11(17)20-13(9)12/h5-8,14-15,18H,4H2,1-3H3/t14-,15+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UCLKQWHJVUDTFJ-CABCVRRESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 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 CCOC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCO[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O 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 2 2 0 0 0 0 0 1 -1