70576039 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 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 20 21 21 21 23 6 13 12 14 22 44 18 23 45 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 15 20 21 17 19 16 17 18 23 18 22 35 22 42 36 37 38 39 40 41 43 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 15 12 18 23 5 43 3 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 4.6038 8.134 6.3856 8.134 9.866 3.7359 3.732 2.8718 2.8641 2.0038 2 9 5.4679 7.2679 9 7.2679 6.374 8.134 5.4679 10 9.5 6.374 9.866 4.2716 4.343 3.9418 2.4751 3.2722 3.2608 2.4637 1.3929 1.794 1.7857 1.3898 6.3812 10 10.62 10 8.9631 9.81 10.0369 4.9322 10.403 5.8522 10.403 -1.5165 -1.4924 1.5422 1.5076 1.5076 -1.0199 -0.0199 -1.5232 0.4768 -1.0266 -0.0266 -0.9924 -1.0132 -0.9924 0.0076 0.0076 -1.527 0.5076 0.0284 -0.9924 -1.8584 0.5423 0.5076 -0.7078 -0.1252 0.5635 -1.9997 -1.9966 0.9533 0.9502 -0.9212 -1.61 0.5552 -0.1366 -2.147 -1.6124 -0.9924 -0.3724 -2.1684 -2.3953 -1.5484 0.3405 0.1976 1.8584 1.8176 8 8 8 8 1 8 8 13 13 14 14 15 16 19 17 19 16 17 23 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 478 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 2 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 00000371E0783800000000000000000000000000000000000000346080000000000000910000001A00000800000C54A098023206800006008802A05200000208002420000088010608C80C373686351A827960A5E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(cyclohexoxy)-5-hydroxy-3-(hydroxymethylene)-2,2-dimethyl-chroman-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2-dimethylchromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2-dimethylchromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-cyclohexyloxy-2,2-dimethyl-5-oxidanyl-3-(oxidanylmethylidene)chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(cyclohexoxy)-5-hydroxy-3-(hydroxymethylene)-2,2-dimethyl-chroman-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H22O5/c1-18(2)13(10-19)17(21)16-14(20)8-12(9-15(16)23-18)22-11-6-4-3-5-7-11/h8-11,19-20H,3-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LKQWMOQZTFFWRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.14672380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H22O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(=CO)C(=O)C2=C(C=C(C=C2O1)OC3CCCCC3)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(=CO)C(=O)C2=C(C=C(C=C2O1)OC3CCCCC3)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.14672380 23 0 0 0 1 0 1 0 1 -1