(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one

C18H36O2Si2 — CID 101071574

IUPAC(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one
SMILESC[C@@H]1CC(=O)CC/C(O[Si](C)(C)C(C)(C)C)=C\[C@@H]1[Si](C)(C)C
InChIInChI=1S/C18H36O2Si2/c1-14-12-15(19)10-11-16(13-17(14)21(5,6)7)20-22(8,9)18(2,3)4/h13-14,17H,10-12H2,1-9H3/b16-13+/t14-,17+/m1/s1
InChIKeyHGZIEHXHORGKKL-CRGYSLNVSA-N
MW340.66 g/mol
LogP5.99
Rot. Bonds3

About (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one

(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one (PubChem CID 101071574) has the molecular formula C18H36O2Si2 and a molecular weight of 340.66 g/mol. Its IUPAC name is (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one.

Molecular Properties

Compound Name(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one
PubChem CID101071574
Molecular FormulaC18H36O2Si2
Molecular Weight340.66 g/mol
Exact Mass340.23
IUPAC Name(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one
SMILESC[C@@H]1CC(=O)CC/C(O[Si](C)(C)C(C)(C)C)=C\[C@@H]1[Si](C)(C)C
InChIInChI=1S/C18H36O2Si2/c1-14-12-15(19)10-11-16(13-17(14)21(5,6)7)20-22(8,9)18(2,3)4/h13-14,17H,10-12H2,1-9H3/b16-13+/t14-,17+/m1/s1
InChIKeyHGZIEHXHORGKKL-CRGYSLNVSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one?
The IUPAC name of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one (CID 101071574) is (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one.
What is the SMILES notation for (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one?
The canonical SMILES for (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one is C[C@@H]1CC(=O)CC/C(O[Si](C)(C)C(C)(C)C)=C\[C@@H]1[Si](C)(C)C.
What is the InChIKey of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one?
The InChIKey is HGZIEHXHORGKKL-CRGYSLNVSA-N. The full InChI is InChI=1S/C18H36O2Si2/c1-14-12-15(19)10-11-16(13-17(14)21(5,6)7)20-22(8,9)18(2,3)4/h13-14,17H,10-12H2,1-9H3/b16-13+/t14-,17+/m1/s1.
What are the key properties of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one?
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one has a molecular weight of 340.66 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-methyl-6-trimethylsilylcyclooct-4-en-1-one is sourced from PubChem (CID 101071574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).