(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one

C17H36O4Si2 — CID 10316504

IUPAC(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one
SMILESCO/C=C/C(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C17H36O4Si2/c1-17(2,3)23(8,9)20-13-11-16(21-22(5,6)7)14-15(18)10-12-19-4/h10,12,16H,11,13-14H2,1-9H3/b12-10+/t16-/m1/s1
InChIKeyXIQJWWOEAVCXSR-YBHKSSGVSA-N
MW360.64 g/mol
LogP4.74
Rot. Bonds10

About (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one

(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one (PubChem CID 10316504) has the molecular formula C17H36O4Si2 and a molecular weight of 360.64 g/mol. Its IUPAC name is (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one.

Molecular Properties

Compound Name(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one
PubChem CID10316504
Molecular FormulaC17H36O4Si2
Molecular Weight360.64 g/mol
Exact Mass360.22
IUPAC Name(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one
SMILESCO/C=C/C(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C17H36O4Si2/c1-17(2,3)23(8,9)20-13-11-16(21-22(5,6)7)14-15(18)10-12-19-4/h10,12,16H,11,13-14H2,1-9H3/b12-10+/t16-/m1/s1
InChIKeyXIQJWWOEAVCXSR-YBHKSSGVSA-N
XLogP4.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one
CID 11338505
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-4-one
CID 11777196
(2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-4-one
CID 44598006
2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-4-one
CID 73097138
(2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,3-dihydropyran-4-one
CID 177419815

Frequently Asked Questions

What is the IUPAC name of (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one?
The IUPAC name of (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one (CID 10316504) is (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one.
What is the SMILES notation for (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one?
The canonical SMILES for (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one is CO/C=C/C(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one?
The InChIKey is XIQJWWOEAVCXSR-YBHKSSGVSA-N. The full InChI is InChI=1S/C17H36O4Si2/c1-17(2,3)23(8,9)20-13-11-16(21-22(5,6)7)14-15(18)10-12-19-4/h10,12,16H,11,13-14H2,1-9H3/b12-10+/t16-/m1/s1.
What are the key properties of (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one?
(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one has a molecular weight of 360.64 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one is sourced from PubChem (CID 10316504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).