8742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 6 19 7 20 8 21 12 22 12 7 8 13 9 14 11 15 10 16 17 11 12 18 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 7 8 13 1 1 7 2 6 9 14 1 1 8 3 6 11 15 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 4.269 2.5369 6.001 3.403 5.135 4.269 3.403 5.135 3.403 4.269 5.135 4.269 4.8059 3.403 5.672 2.7924 3.1909 5.672 4.8059 2 6.538 3.403 2.405 1.405 1.405 -2.095 -2.095 1.405 0.905 0.905 -0.095 -0.595 -0.095 -1.595 1.715 1.525 0.595 0.0127 -0.6776 -0.405 2.715 1.095 1.095 -2.715 6 5 6 6 7 8 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0603800000000000000000000000000000000000000200000000000000000000000001A00000800000C14A08002000800000200880220D2080000000020000000080100004801141200010000500005C000091183CAEC24C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5R)-3,4,5-trihydroxy-1-cyclohexenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxycyclohexene-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5R)-3,4,5-tris(oxidanyl)cyclohexene-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JXOHGGNKMLTUBP-HSUXUTPPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(C=C1C(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 174.05282342 12 3 3 0 0 0 0 0 1 -1