[(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate

C17H34O3Si — CID 71745412

IUPAC[(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate
SMILESC=C[C@H](OC(=O)CC)[C@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-10-14(19-16(18)12-3)13(4)15(11-2)20-21(8,9)17(5,6)7/h10,13-15H,1,11-12H2,2-9H3/t13-,14-,15-/m0/s1
InChIKeySWICADQRVCOCBM-KKUMJFAQSA-N
MW314.54 g/mol
LogP4.93
Rot. Bonds8

About [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate

[(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate (PubChem CID 71745412) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate
PubChem CID71745412
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name[(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate
SMILESC=C[C@H](OC(=O)CC)[C@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-10-14(19-16(18)12-3)13(4)15(11-2)20-21(8,9)17(5,6)7/h10,13-15H,1,11-12H2,2-9H3/t13-,14-,15-/m0/s1
InChIKeySWICADQRVCOCBM-KKUMJFAQSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate?
The IUPAC name of [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate (CID 71745412) is [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate.
What is the SMILES notation for [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate?
The canonical SMILES for [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate is C=C[C@H](OC(=O)CC)[C@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate?
The InChIKey is SWICADQRVCOCBM-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-10-14(19-16(18)12-3)13(4)15(11-2)20-21(8,9)17(5,6)7/h10,13-15H,1,11-12H2,2-9H3/t13-,14-,15-/m0/s1.
What are the key properties of [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate?
[(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate has a molecular weight of 314.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-yl] propanoate is sourced from PubChem (CID 71745412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).