(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid

C17H26O5Si — CID 11772114

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H26O5Si/c1-17(2,3)23(4,5)22-14(11-15(18)19)16(20)21-12-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,18,19)/t14-/m0/s1
InChIKeyHINQFSXEEBHNNH-AWEZNQCLSA-N
MW338.48 g/mol
LogP3.59
Rot. Bonds7

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 11772114) has the molecular formula C17H26O5Si and a molecular weight of 338.48 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID11772114
Molecular FormulaC17H26O5Si
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H26O5Si/c1-17(2,3)23(4,5)22-14(11-15(18)19)16(20)21-12-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,18,19)/t14-/m0/s1
InChIKeyHINQFSXEEBHNNH-AWEZNQCLSA-N
XLogP3.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid (CID 11772114) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is HINQFSXEEBHNNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O5Si/c1-17(2,3)23(4,5)22-14(11-15(18)19)16(20)21-12-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 338.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 11772114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).