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

C30H50O11Si — CID 20580315

IUPAC3-[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
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C1CC(C)(C)OC1=O)C(OO)C1(C)CCOC(=O)C1
InChIInChI=1S/C30H50O11Si/c1-9-18(16-42(6,7)8)23-20(26(32)38-28(23)34)13-19(25(41-36)30(5)10-11-37-22(31)15-30)12-17(2)24(40-35)21-14-29(3,4)39-27(21)33/h17-21,23-25,35-36H,9-16H2,1-8H3
InChIKeyRSPPCOALKLSGKZ-UHFFFAOYSA-N
MW614.81 g/mol
LogP5.10
Rot. Bonds14

About 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

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 (PubChem CID 20580315) has the molecular formula C30H50O11Si and a molecular weight of 614.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID20580315
Molecular FormulaC30H50O11Si
Molecular Weight614.81 g/mol
Exact Mass614.31
IUPAC Name3-[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
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C1CC(C)(C)OC1=O)C(OO)C1(C)CCOC(=O)C1
InChIInChI=1S/C30H50O11Si/c1-9-18(16-42(6,7)8)23-20(26(32)38-28(23)34)13-19(25(41-36)30(5)10-11-37-22(31)15-30)12-17(2)24(40-35)21-14-29(3,4)39-27(21)33/h17-21,23-25,35-36H,9-16H2,1-8H3
InChIKeyRSPPCOALKLSGKZ-UHFFFAOYSA-N
XLogP5.10
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(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 with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (2R,5S)-5-butyl-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]oxolane-3,3-dicarboxylate
CID 101526185
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-[[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
1,3-Bis(trimethylsilyl)propan-2-yl 2,2-dimethyl-3-[4-(3-methyloxolan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20754308
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
1,3-Bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyloxolan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20754311
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
1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061000
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C1CC(C)(C)OC1=O)C(OO)C1(C)CCOC(=O)C1.
What is the InChIKey of 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?
The InChIKey is RSPPCOALKLSGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O11Si/c1-9-18(16-42(6,7)8)23-20(26(32)38-28(23)34)13-19(25(41-36)30(5)10-11-37-22(31)15-30)12-17(2)24(40-35)21-14-29(3,4)39-27(21)33/h17-21,23-25,35-36H,9-16H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 614.81 g/mol, XLogP of 5.10, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20580315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).