(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one

C14H24O2Si — CID 11230514

IUPAC(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h1,10-11,13H,2H2,3-8H3/t11-,13-/m1/s1
InChIKeyPDGAOWGQMZKCJX-DGCLKSJQSA-N
MW252.43 g/mol
LogP3.40
Rot. Bonds5

About (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one

(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one (PubChem CID 11230514) has the molecular formula C14H24O2Si and a molecular weight of 252.43 g/mol. Its IUPAC name is (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one.

Molecular Properties

Compound Name(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one
PubChem CID11230514
Molecular FormulaC14H24O2Si
Molecular Weight252.43 g/mol
Exact Mass252.15
IUPAC Name(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one
SMILESC#CC(=O)[C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h1,10-11,13H,2H2,3-8H3/t11-,13-/m1/s1
InChIKeyPDGAOWGQMZKCJX-DGCLKSJQSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one?
The IUPAC name of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one (CID 11230514) is (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one.
What is the SMILES notation for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one?
The canonical SMILES for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one is C#CC(=O)[C@@H](C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one?
The InChIKey is PDGAOWGQMZKCJX-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H24O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h1,10-11,13H,2H2,3-8H3/t11-,13-/m1/s1.
What are the key properties of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one?
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one has a molecular weight of 252.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-6-en-1-yn-3-one is sourced from PubChem (CID 11230514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).