[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate

C16H32O3Si — CID 134887120

IUPAC[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate
SMILESC=C[C@H](C)[C@H](OC(C)=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-10-12(2)15(19-14(4)17)13(3)11-18-20(8,9)16(5,6)7/h10,12-13,15H,1,11H2,2-9H3/t12-,13-,15-/m0/s1
InChIKeyQHNGCILLORKBNA-YDHLFZDLSA-N
MW300.52 g/mol
LogP4.40
Rot. Bonds7

About [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate

[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate (PubChem CID 134887120) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate
PubChem CID134887120
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Name[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate
SMILESC=C[C@H](C)[C@H](OC(C)=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-10-12(2)15(19-14(4)17)13(3)11-18-20(8,9)16(5,6)7/h10,12-13,15H,1,11H2,2-9H3/t12-,13-,15-/m0/s1
InChIKeyQHNGCILLORKBNA-YDHLFZDLSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.40
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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Related Compounds

[(3S)-1-tri(propan-2-yl)silyloxyhex-5-en-3-yl] acetate
CID 53343505
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-yl] acetate
CID 134831842
[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
CID 16726241
ethyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oct-7-en-2-ynoate
CID 11130716
[(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate
CID 11186056
[(3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
CID 11392378
[(6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] acetate
CID 11414961
[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate
CID 11427373
[(4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]dec-1-en-5-yl] acetate
CID 11427855
[(4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-1-en-4-yl] acetate
CID 11609129
[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-enyl] 2,2-dimethylpropanoate
CID 11695353
[(2R,3R,4R)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enyl] 2,2-dimethylpropanoate
CID 11794464

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate (CID 134887120) is [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate is C=C[C@H](C)[C@H](OC(C)=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate?
The InChIKey is QHNGCILLORKBNA-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-10-12(2)15(19-14(4)17)13(3)11-18-20(8,9)16(5,6)7/h10,12-13,15H,1,11H2,2-9H3/t12-,13-,15-/m0/s1.
What are the key properties of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate?
[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate has a molecular weight of 300.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate is sourced from PubChem (CID 134887120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).