3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

C14H22O6Si — CID 85366303

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCC1=C(C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C14H22O6Si/c1-8-11(13(18)19-12(8)17)9(7-10(15)16)20-21(5,6)14(2,3)4/h9H,7H2,1-6H3,(H,15,16)
InChIKeyWDWNLQCVSPMBSP-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.25
Rot. Bonds5

About 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid (PubChem CID 85366303) has the molecular formula C14H22O6Si and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
PubChem CID85366303
Molecular FormulaC14H22O6Si
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCC1=C(C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C14H22O6Si/c1-8-11(13(18)19-12(8)17)9(7-10(15)16)20-21(5,6)14(2,3)4/h9H,7H2,1-6H3,(H,15,16)
InChIKeyWDWNLQCVSPMBSP-UHFFFAOYSA-N
XLogP2.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 11053001
Dimethyl 5,5-dimethyl-4,6,12-trioxa-5-silatricyclo[7.2.1.02,8]dodeca-2(8),10-diene-10,11-dicarboxylate
CID 13528984
3-Hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
CID 11275664
methyl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 10059082
(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
CID 10352743
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
CID 11012477
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 134841406
3-[4-(Methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid
CID 89297387
trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate
CID 10015451
4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate
CID 11112508
(Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-6-ethoxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohex-4-enoic acid
CID 11144480
(3S)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
CID 101106358

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid (CID 85366303) is 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid is CC1=C(C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)OC1=O.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The InChIKey is WDWNLQCVSPMBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6Si/c1-8-11(13(18)19-12(8)17)9(7-10(15)16)20-21(5,6)14(2,3)4/h9H,7H2,1-6H3,(H,15,16).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid is sourced from PubChem (CID 85366303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).