72629 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 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 5 6 7 18 8 11 19 6 7 12 8 13 9 14 10 10 15 11 16 17 1 1 1 1 2 1 1 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 6.8676 5.135 5.135 2.5369 6.001 6.001 5.135 5.135 4.269 4.269 3.403 6.311 6.311 5.672 3.732 3.8015 3.0044 4.5981 2 0.155 -1.845 2.155 0.655 -0.345 0.655 -0.845 1.155 -0.345 0.655 1.155 -0.882 1.192 -1.155 -0.655 1.63 1.63 -2.155 0.965 6 6 6 5 6 7 1 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000001200000000000000200000000400000000000000001A00000800000C14A080020000000006008802A052000200000020000000080140004801141600010402500005E0000B1183CAE0240000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,5<I>R</I>,6<I>R</I>)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,6R)-3-(hydroxymethyl)-5-oxidanyl-7-oxabicyclo[4.1.0]hept-3-en-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,6R)-5-hydroxy-3-methylol-7-oxabicyclo[4.1.0]hept-3-en-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6-,7+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VTLJDPHPVHSVGR-QXRNQMCJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.04225873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=O)C2C(C1O)O2)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=O)[C@H]2[C@@H]([C@@H]1O)O2)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.04225873 11 3 3 0 0 0 0 0 1 -1