(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid

C7H10O6 — CID 71407923

IUPAC(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)[C@@H](COC(C)=O)C(=O)O
InChIInChI=1S/C7H10O6/c1-4(8)13-3-5(6(9)10)7(11)12-2/h5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyOAYXUAGACQQHAA-YFKPBYRVSA-N
MW190.15 g/mol
LogP-0.58
Rot. Bonds4

About (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid

(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid (PubChem CID 71407923) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
PubChem CID71407923
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)[C@@H](COC(C)=O)C(=O)O
InChIInChI=1S/C7H10O6/c1-4(8)13-3-5(6(9)10)7(11)12-2/h5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyOAYXUAGACQQHAA-YFKPBYRVSA-N
XLogP-0.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
4-hydroxy-5-methoxy-2-methoxycarbonylpentanoic acid
CID 103973372
(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
CID 88967378
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
(2R)-2-(acetyloxymethyl)butanoic acid
CID 59001948
dichloromethane;2-methylpropyl acetate
CID 174845885
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
2-methylpropyl acetate;hydrate
CID 86585368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid (CID 71407923) is (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid is COC(=O)[C@@H](COC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid?
The InChIKey is OAYXUAGACQQHAA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10O6/c1-4(8)13-3-5(6(9)10)7(11)12-2/h5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid?
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid has a molecular weight of 190.15 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 71407923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).