1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

C17H30O4Si — CID 158426082

IUPAC1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC
InChIInChI=1S/C17H30O4Si/c1-10-12(18)14-15(20-17(6,7)19-14)13(11-2)21-22(8,9)16(3,4)5/h2,13-15H,10H2,1,3-9H3/t13-,14+,15-/m0/s1
InChIKeyPXMRXCHKLLFTQS-ZNMIVQPWSA-N
MW326.51 g/mol
LogP3.51
Rot. Bonds5

About 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 158426082) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
PubChem CID158426082
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC
InChIInChI=1S/C17H30O4Si/c1-10-12(18)14-15(20-17(6,7)19-14)13(11-2)21-22(8,9)16(3,4)5/h2,13-15H,10H2,1,3-9H3/t13-,14+,15-/m0/s1
InChIKeyPXMRXCHKLLFTQS-ZNMIVQPWSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one 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 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (CID 158426082) is 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC.
What is the InChIKey of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is PXMRXCHKLLFTQS-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-10-12(18)14-15(20-17(6,7)19-14)13(11-2)21-22(8,9)16(3,4)5/h2,13-15H,10H2,1,3-9H3/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 326.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 158426082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).