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

C28H50O9Si — CID 20580311

IUPAC3-[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
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C1C(=O)OCC1(C)C)C(OO)C(C)(C)C
InChIInChI=1S/C28H50O9Si/c1-11-17(14-38(8,9)10)20-19(24(29)35-25(20)30)13-18(23(37-33)27(3,4)5)12-16(2)22(36-32)21-26(31)34-15-28(21,6)7/h16-23,32-33H,11-15H2,1-10H3
InChIKeyNCSAYDNJJQZURT-UHFFFAOYSA-N
MW558.79 g/mol
LogP5.66
Rot. Bonds13

About 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

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 (PubChem CID 20580311) has the molecular formula C28H50O9Si and a molecular weight of 558.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID20580311
Molecular FormulaC28H50O9Si
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Name3-[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
SMILESCCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C1C(=O)OCC1(C)C)C(OO)C(C)(C)C
InChIInChI=1S/C28H50O9Si/c1-11-17(14-38(8,9)10)20-19(24(29)35-25(20)30)13-18(23(37-33)27(3,4)5)12-16(2)22(36-32)21-26(31)34-15-28(21,6)7/h16-23,32-33H,11-15H2,1-10H3
InChIKeyNCSAYDNJJQZURT-UHFFFAOYSA-N
XLogP5.66
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[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 with MolForge

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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-[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
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
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-[1-Methoxy-2-[4-(1-methoxypropyl)-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
CID 59414190
[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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C[Si](C)(C)C)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C1C(=O)OCC1(C)C)C(OO)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NCSAYDNJJQZURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O9Si/c1-11-17(14-38(8,9)10)20-19(24(29)35-25(20)30)13-18(23(37-33)27(3,4)5)12-16(2)22(36-32)21-26(31)34-15-28(21,6)7/h16-23,32-33H,11-15H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 558.79 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20580311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).