dimethyl 2-acetyloxy-3-hydroxybutanedioate

C8H12O7 — CID 538425

IUPACdimethyl 2-acetyloxy-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O7/c1-4(9)15-6(8(12)14-3)5(10)7(11)13-2/h5-6,10H,1-3H3
InChIKeyUGAXSLLPSCSGKQ-UHFFFAOYSA-N
MW220.18 g/mol
LogP-1.38
Rot. Bonds4

About dimethyl 2-acetyloxy-3-hydroxybutanedioate

dimethyl 2-acetyloxy-3-hydroxybutanedioate (PubChem CID 538425) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is dimethyl 2-acetyloxy-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyloxy-3-hydroxybutanedioate
PubChem CID538425
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Namedimethyl 2-acetyloxy-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(OC(C)=O)C(=O)OC
InChIInChI=1S/C8H12O7/c1-4(9)15-6(8(12)14-3)5(10)7(11)13-2/h5-6,10H,1-3H3
InChIKeyUGAXSLLPSCSGKQ-UHFFFAOYSA-N
XLogP-1.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-3-acetyloxy-2,3-dihydroxypropanoate
CID 15664036
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
methyl (2R,3R)-2,3,5-triacetyloxy-4-hydroxypentanoate
CID 59899532
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
CID 10968213
dimethyl (2R,3R)-2-hydroxy-3-[(2R)-3-methylbutan-2-yl]oxybutanedioate
CID 101225713
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
CID 66701707
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
CID 10241996

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyloxy-3-hydroxybutanedioate?
The IUPAC name of dimethyl 2-acetyloxy-3-hydroxybutanedioate (CID 538425) is dimethyl 2-acetyloxy-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-acetyloxy-3-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-acetyloxy-3-hydroxybutanedioate is COC(=O)C(O)C(OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetyloxy-3-hydroxybutanedioate?
The InChIKey is UGAXSLLPSCSGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-4(9)15-6(8(12)14-3)5(10)7(11)13-2/h5-6,10H,1-3H3.
What are the key properties of dimethyl 2-acetyloxy-3-hydroxybutanedioate?
dimethyl 2-acetyloxy-3-hydroxybutanedioate has a molecular weight of 220.18 g/mol, XLogP of -1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxy-3-hydroxybutanedioate is sourced from PubChem (CID 538425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).