44601516 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 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 18 19 19 19 11 17 19 18 30 5 7 8 6 20 21 9 22 23 11 12 10 14 11 18 13 15 13 24 25 16 26 17 27 17 28 29 31 32 33 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 9 6 11 18 3 29 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 5.1854 9.5858 2.5357 6.0678 5.1738 4.2678 6.0678 6.9338 4.2678 7.7998 5.1738 6.9338 7.7998 6.9178 8.7098 7.8158 8.7179 3.4037 9.5897 5.5784 4.7802 4.0587 3.6569 6.9338 8.3368 6.3773 9.2432 7.8134 3.4061 2 10.2097 9.5921 8.9697 -2.7898 1.7898 -1.2827 -0.2553 0.2794 -0.2344 -1.2552 0.2447 -1.2761 -0.2553 -1.7899 -1.7552 -1.2552 1.2863 0.2516 1.814 1.2932 -1.7794 2.7898 0.7492 0.7584 0.3493 -0.3405 -2.3752 -1.5652 1.59 -0.0646 2.434 -2.3994 -1.5948 2.7875 3.4098 2.7922 8 8 8 8 8 8 8 8 8 8 8 4 4 7 8 8 10 10 12 14 15 16 7 8 12 10 14 13 15 13 16 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C07830000000000000000000000000000000000000003060C0000000000000C15000001A00000800000C04A098023206C00006008802A05200000208002420000888010608C80C363284351A80312024C01108A98788C8F08EE000030000100000C000060000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-2-(hydroxymethylene)-7-methoxy-3,4-dihydrophenanthren-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-2-(hydroxymethylidene)-7-methoxy-3,4-dihydrophenanthren-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>)-2-(hydroxymethylidene)-7-methoxy-3,4-dihydrophenanthren-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-2-(hydroxymethylidene)-7-methoxy-3,4-dihydrophenanthren-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-7-methoxy-2-(oxidanylmethylidene)-3,4-dihydrophenanthren-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-2-(hydroxymethylene)-7-methoxy-3,4-dihydrophenanthren-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14O3/c1-19-12-4-7-13-10(8-12)2-6-15-14(13)5-3-11(9-17)16(15)18/h2,4,6-9,17H,3,5H2,1H3/b11-9+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FWAIOFYCRRENLB-PKNBQFBNSA-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 2021.05.07 254.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)C(=CO)CC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)/C(=C/O)/CC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.094294304 19 0 0 0 1 1 0 0 1 -1