(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

C15H28O3Si — CID 10636834

IUPAC(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H]1C[C@@H]2O[C@@]1(C)CC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O3Si/c1-10-8-12-13(11(16)9-15(10,5)17-12)18-19(6,7)14(2,3)4/h10,12-13H,8-9H2,1-7H3/t10-,12+,13+,15+/m1/s1
InChIKeyOQMQTDTZLVPONY-HTUGSXCWSA-N
MW284.47 g/mol
LogP3.53
Rot. Bonds2

About (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 10636834) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID10636834
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H]1C[C@@H]2O[C@@]1(C)CC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O3Si/c1-10-8-12-13(11(16)9-15(10,5)17-12)18-19(6,7)14(2,3)4/h10,12-13H,8-9H2,1-7H3/t10-,12+,13+,15+/m1/s1
InChIKeyOQMQTDTZLVPONY-HTUGSXCWSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10780450
(R)-4-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)hexan-3-one
CID 154731538
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-oxabicyclo[3.2.1]octan-3-one
CID 172628657
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10711395
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1R,2R,4R,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10888609
(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 11266524
(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 101045546
(1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 101652761

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (CID 10636834) is (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is C[C@@H]1C[C@@H]2O[C@@]1(C)CC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is OQMQTDTZLVPONY-HTUGSXCWSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-10-8-12-13(11(16)9-15(10,5)17-12)18-19(6,7)14(2,3)4/h10,12-13H,8-9H2,1-7H3/t10-,12+,13+,15+/m1/s1.
What are the key properties of (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 284.47 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10636834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).