[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate

C12H16O12 — CID 140543046

IUPAC[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate
SMILESCC(=O)OC(CC(=O)OOC=O)(C(=O)OOC(=O)C(C)O)C(C)O
InChIInChI=1S/C12H16O12/c1-6(14)10(18)23-24-11(19)12(7(2)15,21-8(3)16)4-9(17)22-20-5-13/h5-7,14-15H,4H2,1-3H3
InChIKeyNONHGWAJDLNOCR-UHFFFAOYSA-N
MW352.25 g/mol
LogP-1.93
Rot. Bonds8

About [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate

[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate (PubChem CID 140543046) has the molecular formula C12H16O12 and a molecular weight of 352.25 g/mol. Its IUPAC name is [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate.

Molecular Properties

Compound Name[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate
PubChem CID140543046
Molecular FormulaC12H16O12
Molecular Weight352.25 g/mol
Exact Mass352.06
IUPAC Name[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate
SMILESCC(=O)OC(CC(=O)OOC=O)(C(=O)OOC(=O)C(C)O)C(C)O
InChIInChI=1S/C12H16O12/c1-6(14)10(18)23-24-11(19)12(7(2)15,21-8(3)16)4-9(17)22-20-5-13/h5-7,14-15H,4H2,1-3H3
InChIKeyNONHGWAJDLNOCR-UHFFFAOYSA-N
XLogP-1.93
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
CID 141409708
4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate
CID 140538441
[2-hydroxy-1-(2-hydroxypropanoylperoxy)-1-oxopropan-2-yl] 2-aminopropanoate
CID 133064947
2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
CID 154267844
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate
CID 163026901
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate
CID 91401876
propyl 2-hydroxypropaneperoxoate
CID 91194019
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
3-oxopropyl 2-hydroxypropanoate
CID 154189080
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582

Frequently Asked Questions

What is the IUPAC name of [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate?
The IUPAC name of [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate (CID 140543046) is [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate.
What is the SMILES notation for [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate?
The canonical SMILES for [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate is CC(=O)OC(CC(=O)OOC=O)(C(=O)OOC(=O)C(C)O)C(C)O.
What is the InChIKey of [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate?
The InChIKey is NONHGWAJDLNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O12/c1-6(14)10(18)23-24-11(19)12(7(2)15,21-8(3)16)4-9(17)22-20-5-13/h5-7,14-15H,4H2,1-3H3.
What are the key properties of [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate?
[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate has a molecular weight of 352.25 g/mol, XLogP of -1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate is sourced from PubChem (CID 140543046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).