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(R)-3-Hydroxy-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid

PubChem CID: 253213

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Compound Synonyms 53798-97-3, Dimethyl Citric acid, 3-hydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid, (R)-3-Hydroxy-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid, 1,2-dimethyl citrate, 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-dimethyl ester, NSC75822, Compound NP-017933, SCHEMBL23330, CHEMBL464780, OMIHCBSQSYMFDP-UHFFFAOYSA-N, DTXSID101229602, HY-N9542, NSC-75822, AKOS040738454, DS-014248, CS-0200290, 1,2-Dimethyl 2-hydroxy-1,2,3-propanetricarboxylate, 2-Hydroxypropane-1,2,3-tricarboxylic acid, dimethyl ester, 3-Hydroxy-5-methoxy-3-methoxycarbonyl-5-oxo-pentanoic acid, NCGC00385399-01!3-hydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
Topological Polar Surface Area 110.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 272.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-hydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
Prediction Hob 1.0
Xlogp -1.4
Molecular Formula C8H12O7
Prediction Swissadme 0.0
Inchi Key OMIHCBSQSYMFDP-UHFFFAOYSA-N
Fcsp3 0.625
Logs -0.174
Rotatable Bond Count 7.0
Logd -0.416
Compound Name (R)-3-Hydroxy-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 220.058
Formal Charge 0.0
Monoisotopic Mass 220.058
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 220.18
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol 0.11370260000000015
Inchi InChI=1S/C8H12O7/c1-14-6(11)4-8(13,3-5(9)10)7(12)15-2/h13H,3-4H2,1-2H3,(H,9,10)
Smiles COC(=O)CC(CC(=O)O)(C(=O)OC)O
Nring 0.0
Defined Bond Stereocenter Count 0.0

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  • 18. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 34. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
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