4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate

C18H22O19 — CID 140538441

IUPAC4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate
SMILESCC(O)C(=O)OC(OC(=O)CCC(=O)OC(OC(=O)C(C)O)(C(=O)OOC=O)C(C)O)C(=O)OOC=O
InChIInChI=1S/C18H22O19/c1-8(21)13(26)33-16(15(28)36-30-6-19)32-11(24)4-5-12(25)34-18(10(3)23,17(29)37-31-7-20)35-14(27)9(2)22/h6-10,16,21-23H,4-5H2,1-3H3
InChIKeyQFNQOFFQODOEKB-UHFFFAOYSA-N
MW542.36 g/mol
LogP-3.63
Rot. Bonds16

About 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate

4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate (PubChem CID 140538441) has the molecular formula C18H22O19 and a molecular weight of 542.36 g/mol. Its IUPAC name is 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate.

Molecular Properties

Compound Name4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate
PubChem CID140538441
Molecular FormulaC18H22O19
Molecular Weight542.36 g/mol
Exact Mass542.08
IUPAC Name4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate
SMILESCC(O)C(=O)OC(OC(=O)CCC(=O)OC(OC(=O)C(C)O)(C(=O)OOC=O)C(C)O)C(=O)OOC=O
InChIInChI=1S/C18H22O19/c1-8(21)13(26)33-16(15(28)36-30-6-19)32-11(24)4-5-12(25)34-18(10(3)23,17(29)37-31-7-20)35-14(27)9(2)22/h6-10,16,21-23H,4-5H2,1-3H3
InChIKeyQFNQOFFQODOEKB-UHFFFAOYSA-N
XLogP-3.63
TPSA271.09 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.36
LogP ≤ 5-3.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-formylperoxy-4-hydroxy-3-(2-hydroxypropanoylperoxycarbonyl)-1-oxopentan-3-yl] acetate
CID 140543046
1-cyclopropylethyl (2S)-2-hydroxypropanoate
CID 131206662
[(1S)-1-cyclopropylethyl] (2R)-2-hydroxypropanoate
CID 131227735
tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
CID 141409708
2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
CID 154267844
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
[(2S)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxopropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 139213145
[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 58669031
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
4-O-[(2S,3R,4S,5R)-1-amino-2,3,4,5-tetrahydroxy-6-oxohexyl] 1-O-methyl butanedioate
CID 102445847
1-O-[2-[2-(2-hydroxypropanoyloxy)ethoxy]ethyl] 4-O-(1-methoxy-1-oxopropan-2-yl) butanedioate
CID 162489296
[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate?
The IUPAC name of 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) is 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate.
What is the SMILES notation for 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate?
The canonical SMILES for 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate is CC(O)C(=O)OC(OC(=O)CCC(=O)OC(OC(=O)C(C)O)(C(=O)OOC=O)C(C)O)C(=O)OOC=O.
What is the InChIKey of 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate?
The InChIKey is QFNQOFFQODOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O19/c1-8(21)13(26)33-16(15(28)36-30-6-19)32-11(24)4-5-12(25)34-18(10(3)23,17(29)37-31-7-20)35-14(27)9(2)22/h6-10,16,21-23H,4-5H2,1-3H3.
What are the key properties of 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate?
4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate has a molecular weight of 542.36 g/mol, XLogP of -3.63, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-formylperoxy-3-hydroxy-2-(2-hydroxypropanoyloxy)-1-oxobutan-2-yl] 1-O-[2-formylperoxy-1-(2-hydroxypropanoyloxy)-2-oxoethyl] butanedioate is sourced from PubChem (CID 140538441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).