tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate

C17H30O4Si — CID 10958370

IUPACtert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](O)C#C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-16(2,3)21-15(20)12-14(19)11-13(18)9-10-22(7,8)17(4,5)6/h13,18H,11-12H2,1-8H3/t13-/m1/s1
InChIKeyMCRQYDXLAZJFNR-CYBMUJFWSA-N
MW326.51 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate

tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate (PubChem CID 10958370) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate.

Molecular Properties

Compound Nametert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate
PubChem CID10958370
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Nametert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](O)C#C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-16(2,3)21-15(20)12-14(19)11-13(18)9-10-22(7,8)17(4,5)6/h13,18H,11-12H2,1-8H3/t13-/m1/s1
InChIKeyMCRQYDXLAZJFNR-CYBMUJFWSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate?
The IUPAC name of tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate (CID 10958370) is tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate.
What is the SMILES notation for tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate?
The canonical SMILES for tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate is CC(C)(C)OC(=O)CC(=O)C[C@H](O)C#C[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate?
The InChIKey is MCRQYDXLAZJFNR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-16(2,3)21-15(20)12-14(19)11-13(18)9-10-22(7,8)17(4,5)6/h13,18H,11-12H2,1-8H3/t13-/m1/s1.
What are the key properties of tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate?
tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate has a molecular weight of 326.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-[tert-butyl(dimethyl)silyl]-5-hydroxy-3-oxohept-6-ynoate is sourced from PubChem (CID 10958370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).