[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate

C14H22O4Si — CID 10660569

IUPAC[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](C#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C14H22O4Si/c1-7-8-13(17-11(2)15)14(18-12(3)16)9-10-19(4,5)6/h7,13-14H,1,8H2,2-6H3/t13-,14-/m0/s1
InChIKeySTMWKDFOJZLHNG-KBPBESRZSA-N
MW282.41 g/mol
LogP2.31
Rot. Bonds5

About [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate

[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate (PubChem CID 10660569) has the molecular formula C14H22O4Si and a molecular weight of 282.41 g/mol. Its IUPAC name is [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
PubChem CID10660569
Molecular FormulaC14H22O4Si
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](C#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C14H22O4Si/c1-7-8-13(17-11(2)15)14(18-12(3)16)9-10-19(4,5)6/h7,13-14H,1,8H2,2-6H3/t13-,14-/m0/s1
InChIKeySTMWKDFOJZLHNG-KBPBESRZSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-trimethylsilylhex-5-en-1-yn-3-yl] acetate
CID 11424365
4-Trimethylsilylhex-5-en-2-yl acetate
CID 12865712
[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate
CID 135023701
[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
CID 10564867
[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate
CID 10703638
[(4S,5S)-5-acetyloxyundec-1-en-6-yn-4-yl] acetate
CID 10825644
[(3S)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] acetate
CID 102277375

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
The IUPAC name of [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate (CID 10660569) is [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate.
What is the SMILES notation for [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
The canonical SMILES for [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate is C=CC[C@H](OC(C)=O)[C@H](C#C[Si](C)(C)C)OC(C)=O.
What is the InChIKey of [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
The InChIKey is STMWKDFOJZLHNG-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O4Si/c1-7-8-13(17-11(2)15)14(18-12(3)16)9-10-19(4,5)6/h7,13-14H,1,8H2,2-6H3/t13-,14-/m0/s1.
What are the key properties of [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate?
[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate has a molecular weight of 282.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate is sourced from PubChem (CID 10660569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).