1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate

C20H28O12 — CID 58013521

IUPAC1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCCC(O)COOCc1ccc(C(=O)OCC(O)COC(=O)C(O)C(O)C(=O)OC)cc1
InChIInChI=1S/C20H28O12/c1-3-14(21)11-32-31-8-12-4-6-13(7-5-12)18(25)29-9-15(22)10-30-20(27)17(24)16(23)19(26)28-2/h4-7,14-17,21-24H,3,8-11H2,1-2H3
InChIKeyBOFKKFQONGKUGS-UHFFFAOYSA-N
MW460.43 g/mol
LogP-1.14
Rot. Bonds14

About 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate

1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate (PubChem CID 58013521) has the molecular formula C20H28O12 and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
PubChem CID58013521
Molecular FormulaC20H28O12
Molecular Weight460.43 g/mol
Exact Mass460.16
IUPAC Name1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCCC(O)COOCc1ccc(C(=O)OCC(O)COC(=O)C(O)C(O)C(=O)OC)cc1
InChIInChI=1S/C20H28O12/c1-3-14(21)11-32-31-8-12-4-6-13(7-5-12)18(25)29-9-15(22)10-30-20(27)17(24)16(23)19(26)28-2/h4-7,14-17,21-24H,3,8-11H2,1-2H3
InChIKeyBOFKKFQONGKUGS-UHFFFAOYSA-N
XLogP-1.14
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate with MolForge

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Related Compounds

3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate
CID 162506452
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate
CID 118579672
methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
CID 89207897
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
ethyl 4-(2-aminobutoxymethyl)benzoate
CID 82352941

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate (CID 58013521) is 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate is CCC(O)COOCc1ccc(C(=O)OCC(O)COC(=O)C(O)C(O)C(=O)OC)cc1.
What is the InChIKey of 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
The InChIKey is BOFKKFQONGKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O12/c1-3-14(21)11-32-31-8-12-4-6-13(7-5-12)18(25)29-9-15(22)10-30-20(27)17(24)16(23)19(26)28-2/h4-7,14-17,21-24H,3,8-11H2,1-2H3.
What are the key properties of 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate?
1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate has a molecular weight of 460.43 g/mol, XLogP of -1.14, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 58013521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).