methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate

C13H28O4Si — CID 164888888

IUPACmethyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate
SMILESCOC(=O)C[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O4Si/c1-10(8-11(14)9-12(15)16-5)17-18(6,7)13(2,3)4/h10-11,14H,8-9H2,1-7H3/t10-,11-/m0/s1
InChIKeyVVTHAPXKMUGLKJ-QWRGUYRKSA-N
MW276.45 g/mol
LogP2.71
Rot. Bonds6

About methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate

methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate (PubChem CID 164888888) has the molecular formula C13H28O4Si and a molecular weight of 276.45 g/mol. Its IUPAC name is methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate
PubChem CID164888888
Molecular FormulaC13H28O4Si
Molecular Weight276.45 g/mol
Exact Mass276.18
IUPAC Namemethyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate
SMILESCOC(=O)C[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O4Si/c1-10(8-11(14)9-12(15)16-5)17-18(6,7)13(2,3)4/h10-11,14H,8-9H2,1-7H3/t10-,11-/m0/s1
InChIKeyVVTHAPXKMUGLKJ-QWRGUYRKSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.71
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 methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate?
The IUPAC name of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate (CID 164888888) is methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate?
The canonical SMILES for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate is COC(=O)C[C@@H](O)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate?
The InChIKey is VVTHAPXKMUGLKJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H28O4Si/c1-10(8-11(14)9-12(15)16-5)17-18(6,7)13(2,3)4/h10-11,14H,8-9H2,1-7H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate?
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate has a molecular weight of 276.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanoate is sourced from PubChem (CID 164888888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).