2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate

C25H46O8Si — CID 20580298

IUPAC2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(=O)OCCOC)C(OO)C(C)(C)C
InChIInChI=1S/C25H46O8Si/c1-10-17(15-34(7,8)9)20-19(23(27)32-24(20)28)14-18(21(33-29)25(3,4)5)13-16(2)22(26)31-12-11-30-6/h16-21,29H,10-15H2,1-9H3
InChIKeyBNOHYBDXQRBKNE-UHFFFAOYSA-N
MW502.72 g/mol
LogP4.79
Rot. Bonds14

About 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate

2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate (PubChem CID 20580298) has the molecular formula C25H46O8Si and a molecular weight of 502.72 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
PubChem CID20580298
Molecular FormulaC25H46O8Si
Molecular Weight502.72 g/mol
Exact Mass502.30
IUPAC Name2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(=O)OCCOC)C(OO)C(C)(C)C
InChIInChI=1S/C25H46O8Si/c1-10-17(15-34(7,8)9)20-19(23(27)32-24(20)28)14-18(21(33-29)25(3,4)5)13-16(2)22(26)31-12-11-30-6/h16-21,29H,10-15H2,1-9H3
InChIKeyBNOHYBDXQRBKNE-UHFFFAOYSA-N
XLogP4.79
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.72
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
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
2-[1-[4-[2-Methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propan-2-yloxy]ethyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822614
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
3-Butan-2-yl-4-[3-hydroperoxy-2-(3-hydroperoxy-2-methylbutyl)-4,4-dimethylhexyl]oxolane-2,5-dione
CID 21133623
5-O-tert-butyl 1-O-(2-ethoxyethyl) 2,4-dimethyl-4-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-2-[2-[(4R)-4-methyl-2,5-dioxooxolan-3-yl]-3-trimethylsilylpropyl]pentanedioate
CID 59089636
6-(2-ethoxyethoxycarbonyl)-2-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-6,8-dimethyl-8-[[(4R)-4-methyl-2,5-dioxooxolan-3-yl]methyl]-9-[(2-methylpropan-2-yl)oxy]-9-oxo-4-(trimethylsilylmethyl)nonanoic acid
CID 59089637
[3,3,4-Trimethyl-2,4-bis(trimethylsilyl)pentan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
CID 59897759
[3-Methyl-2,3-bis(trimethylsilyl)butan-2-yl] 2-methyl-2-[4-(2-methyloxolan-3-yl)-2,5-dioxooxolan-3-yl]butanoate
CID 59897760
Ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate
CID 139437987

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate?
The IUPAC name of 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate (CID 20580298) is 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate?
The canonical SMILES for 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate is CCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(=O)OCCOC)C(OO)C(C)(C)C.
What is the InChIKey of 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate?
The InChIKey is BNOHYBDXQRBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O8Si/c1-10-17(15-34(7,8)9)20-19(23(27)32-24(20)28)14-18(21(33-29)25(3,4)5)13-16(2)22(26)31-12-11-30-6/h16-21,29H,10-15H2,1-9H3.
What are the key properties of 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate?
2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate has a molecular weight of 502.72 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 20580298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).