5458848 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 9 11 11 11 5 6 7 16 10 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 3 1 6 1 5 8 13 3 1 7 2 5 9 14 3 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 1.155 2.155 -0.345 0.655 -0.845 1.155 -0.345 0.655 0.655 -0.882 1.192 -1.155 -0.655 -2.155 1.1919 0.345 0.1181 3 3 3 5 6 7 1 8 2 0 Compound Canonicalized 5 2019.01.04 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 00000371C0603800000000000000000000001200000000000000200000000400000000000000001A00000800000814A080020200000006008800A052000200080020200000080140004801141600000402500005E0000B1183CA600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-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 5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-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 5-hydroxy-3-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/h2-3,6-8H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDDFVLGMVIJMMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.6 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(C2C(C1=O)O2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(C2C(C1=O)O2)O 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 0 3 0 0 0 0 1 -1