3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid

C28H46O13Si — CID 20580313

IUPAC3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(COC(=O)CC(=O)O)OO)C(OO)C1(C)CCOC(=O)C1
InChIInChI=1S/C28H46O13Si/c1-7-17(15-42(4,5)6)24-19(26(33)39-27(24)34)11-18(25(41-36)28(3)8-9-37-23(32)13-28)10-16(2)20(40-35)14-38-22(31)12-21(29)30/h16-20,24-25,35-36H,7-15H2,1-6H3,(H,29,30)
InChIKeyMVRWRGQIYSORQH-UHFFFAOYSA-N
MW618.75 g/mol
LogP3.78
Rot. Bonds17

About 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid

3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid (PubChem CID 20580313) has the molecular formula C28H46O13Si and a molecular weight of 618.75 g/mol. Its IUPAC name is 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid
PubChem CID20580313
Molecular FormulaC28H46O13Si
Molecular Weight618.75 g/mol
Exact Mass618.27
IUPAC Name3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(COC(=O)CC(=O)O)OO)C(OO)C1(C)CCOC(=O)C1
InChIInChI=1S/C28H46O13Si/c1-7-17(15-42(4,5)6)24-19(26(33)39-27(24)34)11-18(25(41-36)28(3)8-9-37-23(32)13-28)10-16(2)20(40-35)14-38-22(31)12-21(29)30/h16-20,24-25,35-36H,7-15H2,1-6H3,(H,29,30)
InChIKeyMVRWRGQIYSORQH-UHFFFAOYSA-N
XLogP3.78
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

2-Methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
CID 20580298
3-[2-(1-Hydroperoxy-2,2-dimethylpropyl)-4-methylhexyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580310
3-[2-[3-(4,4-Dimethyl-2-oxooxolan-3-yl)-3-hydroperoxy-2-methylpropyl]-3-hydroperoxy-4,4-dimethylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580311
3-[5-(5,5-Dimethyl-2-oxooxolan-3-yl)-5-hydroperoxy-2-[hydroperoxy-(4-methyl-2-oxooxan-4-yl)methyl]-4-methylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580315
1,3-Bis(trimethylsilyl)propan-2-yl 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20754309
1,3-Bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20754310
5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate
CID 20822633
Sodium 3-carboxy-2-[[4-(2,2-dimethylbutanoyloxy)-2-oxo-3-propan-2-yloxolan-3-yl]methyl]pentanoate
CID 20825185
3-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-methyloxan-2-yl]-4-methyloxolane-2,5-dione
CID 59917216
3-[4-[Tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-methyloxan-3-yl]-4-methyloxolane-2,5-dione
CID 59917217
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
[4-Acetyl-2-[[ethyl-di(propan-2-yl)silyl]oxymethyl]-6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917220

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid (CID 20580313) is 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid is CCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(COC(=O)CC(=O)O)OO)C(OO)C1(C)CCOC(=O)C1.
What is the InChIKey of 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid?
The InChIKey is MVRWRGQIYSORQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O13Si/c1-7-17(15-42(4,5)6)24-19(26(33)39-27(24)34)11-18(25(41-36)28(3)8-9-37-23(32)13-28)10-16(2)20(40-35)14-38-22(31)12-21(29)30/h16-20,24-25,35-36H,7-15H2,1-6H3,(H,29,30).
What are the key properties of 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid?
3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid has a molecular weight of 618.75 g/mol, XLogP of 3.78, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid is sourced from PubChem (CID 20580313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).