[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate

C21H38O5Si — CID 102201982

IUPAC[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate
SMILESCCCC[C@@H](C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C21H38O5Si/c1-10-11-12-17(24-16(2)22)13-14-18-19(26-21(6,7)25-18)15-23-27(8,9)20(3,4)5/h17-19H,10-12,15H2,1-9H3/t17-,18-,19-/m0/s1
InChIKeyUBIQABYUADPCTL-FHWLQOOXSA-N
MW398.62 g/mol
LogP4.65
Rot. Bonds7

About [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate

[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate (PubChem CID 102201982) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate
PubChem CID102201982
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate
SMILESCCCC[C@@H](C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C21H38O5Si/c1-10-11-12-17(24-16(2)22)13-14-18-19(26-21(6,7)25-18)15-23-27(8,9)20(3,4)5/h17-19H,10-12,15H2,1-9H3/t17-,18-,19-/m0/s1
InChIKeyUBIQABYUADPCTL-FHWLQOOXSA-N
XLogP4.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate?
The IUPAC name of [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate (CID 102201982) is [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate?
The canonical SMILES for [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate is CCCC[C@@H](C#C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate?
The InChIKey is UBIQABYUADPCTL-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-10-11-12-17(24-16(2)22)13-14-18-19(26-21(6,7)25-18)15-23-27(8,9)20(3,4)5/h17-19H,10-12,15H2,1-9H3/t17-,18-,19-/m0/s1.
What are the key properties of [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate?
[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate has a molecular weight of 398.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate is sourced from PubChem (CID 102201982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).