1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate

C12H14O11 — CID 88731949

IUPAC1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
SMILESCC(=O)OC(=O)C(O)CC(=O)OC(=O)CC(O)C(=O)OC(C)=O
InChIInChI=1S/C12H14O11/c1-5(13)21-11(19)7(15)3-9(17)23-10(18)4-8(16)12(20)22-6(2)14/h7-8,15-16H,3-4H2,1-2H3
InChIKeyGWSDAWGOTGISHA-UHFFFAOYSA-N
MW334.23 g/mol
LogP-2.26
Rot. Bonds6

About 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate

1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate (PubChem CID 88731949) has the molecular formula C12H14O11 and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
PubChem CID88731949
Molecular FormulaC12H14O11
Molecular Weight334.23 g/mol
Exact Mass334.05
IUPAC Name1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
SMILESCC(=O)OC(=O)C(O)CC(=O)OC(=O)CC(O)C(=O)OC(C)=O
InChIInChI=1S/C12H14O11/c1-5(13)21-11(19)7(15)3-9(17)23-10(18)4-8(16)12(20)22-6(2)14/h7-8,15-16H,3-4H2,1-2H3
InChIKeyGWSDAWGOTGISHA-UHFFFAOYSA-N
XLogP-2.26
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
diacetyl (2S)-2-aminobutanedioate
CID 57235306
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
CID 174624038
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
acetyl 2-acetyl-3-oxobutanoate;yttrium
CID 174647881
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate?
The IUPAC name of 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate (CID 88731949) is 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate.
What is the SMILES notation for 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate?
The canonical SMILES for 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate is CC(=O)OC(=O)C(O)CC(=O)OC(=O)CC(O)C(=O)OC(C)=O.
What is the InChIKey of 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate?
The InChIKey is GWSDAWGOTGISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O11/c1-5(13)21-11(19)7(15)3-9(17)23-10(18)4-8(16)12(20)22-6(2)14/h7-8,15-16H,3-4H2,1-2H3.
What are the key properties of 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate?
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate has a molecular weight of 334.23 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate is sourced from PubChem (CID 88731949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).