10820808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 11 11 11 5 6 7 16 9 11 8 6 7 12 8 13 9 14 10 10 15 17 18 19 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 5 1 6 7 12 1 1 6 1 8 5 13 2 1 7 2 5 9 14 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.3306 4.5981 2.866 4.5981 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2 5.774 5.774 5.135 3.1951 4.0611 1.69 1.4631 2.31 -0.155 1.845 0.845 -2.155 0.345 -0.655 0.845 -1.155 0.345 -0.655 0.345 0.882 -1.192 1.155 -0.965 2.155 0.8819 0.035 -0.1919 5 5 5 5 6 7 1 1 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0603800000000000000000000001200000000000000200000000400000000000000001A00000800000814A080020200000006008800A052000200080020200000080140004801141600010402500005E0000B1103CA44000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>R</I>,5<I>S</I>,6<I>R</I>)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,5S,6R)-4-methoxy-5-oxidanyl-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DMSMEGJRXZJGIS-DSYKOEDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.04225873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=O)C2C(C1O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=O)[C@H]2[C@@H]([C@@H]1O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.04225873 11 3 3 0 0 0 0 0 1 -1