54694607 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 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 8 8 8 9 9 10 10 11 11 12 12 12 14 15 15 16 17 17 17 18 18 19 20 20 21 22 23 14 22 13 36 16 38 21 39 22 7 8 11 9 14 12 24 25 10 15 13 16 13 26 17 27 28 20 18 29 19 30 31 32 19 33 34 21 35 23 23 37 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 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 6.3301 5.4641 7.2125 3.732 7.1962 4.5981 5.4641 3.732 6.3301 6.3301 4.5981 2.866 5.4641 5.4641 7.2241 7.2241 2 8.1301 8.1301 4.5981 4.5981 6.3301 5.4641 3.3335 4.1306 4.0611 3.2646 2.4675 7.2169 1.69 1.4631 2.31 8.6659 8.6659 4.0611 4.9272 5.4641 7.7458 3.732 -1.3654 3.1346 3.1692 -2.8654 -2.8654 0.6346 0.1346 0.1346 0.6346 1.6346 1.6346 0.6346 2.1346 -0.8654 0.0999 2.1693 0.1346 0.6138 1.6554 -1.3654 -2.3654 -2.3654 -2.8654 -0.3403 -0.3403 1.9446 1.1096 1.1096 -0.52 0.6715 -0.1754 -0.4023 0.3017 1.9675 -1.0554 3.4446 -3.4854 3.4854 -3.4854 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 9 9 10 10 11 14 15 16 18 20 21 22 14 22 7 11 9 10 15 13 16 13 20 18 19 19 21 23 23 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 524 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 3 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 00000371E0783800000000000000000000000000000000000000306080000000000000C15000001A00000800000C04809800320EC0000600880220D208000208002020000888000608C808272282311A82700025C01508B90780E0FC0EE000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4,5-dihydroxy-2-propyl-1-naphthyl)-4-hydroxy-pyran-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4,5-dihydroxy-2-propyl-1-naphthalenyl)-4-hydroxy-2-pyranone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4,5-dihydroxy-2-propylnaphthalen-1-yl)-4-hydroxypyran-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4,5-dihydroxy-2-propylnaphthalen-1-yl)-4-hydroxypyran-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4,5-bis(oxidanyl)-2-propyl-naphthalen-1-yl]-4-oxidanyl-pyran-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4,5-dihydroxy-2-propyl-1-naphthyl)-4-hydroxy-pyran-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16O5/c1-2-4-10-7-14(21)18-12(5-3-6-13(18)20)17(10)15-8-11(19)9-16(22)23-15/h3,5-9,19-21H,2,4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XGGZRXUATHGLQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)C=CC=C2O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)C=CC=C2O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.09977361 23 0 0 0 0 0 0 0 1 -1