(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one

C16H30O3Si — CID 11266524

IUPAC(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H]1C[C@@]2(C)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O2
InChIInChI=1S/C16H30O3Si/c1-11-9-15(5)10-12(17)13(16(11,6)19-15)18-20(7,8)14(2,3)4/h11,13H,9-10H2,1-8H3/t11-,13-,15+,16-/m1/s1
InChIKeyJHEPJADMVFFBIZ-XABYNWHXSA-N
MW298.50 g/mol
LogP3.92
Rot. Bonds2

About (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one

(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11266524) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID11266524
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H]1C[C@@]2(C)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O2
InChIInChI=1S/C16H30O3Si/c1-11-9-15(5)10-12(17)13(16(11,6)19-15)18-20(7,8)14(2,3)4/h11,13H,9-10H2,1-8H3/t11-,13-,15+,16-/m1/s1
InChIKeyJHEPJADMVFFBIZ-XABYNWHXSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.92
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
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-one
CID 57666564
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dideuterio-8-oxabicyclo[3.2.1]octan-3-one
CID 172628597
1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-oxabicyclo[3.2.1]octan-3-one
CID 172628657
1,5-Bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,7-trideuterio-8-oxabicyclo[3.2.1]octan-3-one
CID 172628729
(5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxabicyclo[3.2.1]octan-3-one
CID 173661638
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10636834
(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-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 101045546

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one (CID 11266524) is (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one is C[C@@H]1C[C@@]2(C)CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O2.
What is the InChIKey of (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is JHEPJADMVFFBIZ-XABYNWHXSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-11-9-15(5)10-12(17)13(16(11,6)19-15)18-20(7,8)14(2,3)4/h11,13H,9-10H2,1-8H3/t11-,13-,15+,16-/m1/s1.
What are the key properties of (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one?
(1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 298.50 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11266524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).