[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate

C16H34O4Si — CID 11709504

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H34O4Si/c1-12(11-19-21(8,9)16(5,6)7)20-14(18)10-13(17)15(2,3)4/h12-13,17H,10-11H2,1-9H3/t12-,13+/m0/s1
InChIKeyBWDJJKFFCUXMKW-QWHCGFSZSA-N
MW318.53 g/mol
LogP3.74
Rot. Bonds6

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate (PubChem CID 11709504) has the molecular formula C16H34O4Si and a molecular weight of 318.53 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate
PubChem CID11709504
Molecular FormulaC16H34O4Si
Molecular Weight318.53 g/mol
Exact Mass318.22
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H34O4Si/c1-12(11-19-21(8,9)16(5,6)7)20-14(18)10-13(17)15(2,3)4/h12-13,17H,10-11H2,1-9H3/t12-,13+/m0/s1
InChIKeyBWDJJKFFCUXMKW-QWHCGFSZSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 53.74
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 [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate (CID 11709504) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate is C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@@H](O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate?
The InChIKey is BWDJJKFFCUXMKW-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H34O4Si/c1-12(11-19-21(8,9)16(5,6)7)20-14(18)10-13(17)15(2,3)4/h12-13,17H,10-11H2,1-9H3/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate has a molecular weight of 318.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl] (3R)-3-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 11709504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).