(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one

C19H36O4Si — CID 23584513

IUPAC(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one
SMILESCC(C)(C)O[C@H]1C[C@H]2OC(=O)C[C@]1(C)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-17(2,3)22-15-10-13-14(23-24(8,9)18(4,5)6)11-19(15,7)12-16(20)21-13/h13-15H,10-12H2,1-9H3/t13-,14-,15+,19+/m1/s1
InChIKeyCYTSVEUCVHBTDP-CUYVQJCZSA-N
MW356.58 g/mol
LogP4.68
Rot. Bonds3

About (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one

(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one (PubChem CID 23584513) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one.

Molecular Properties

Compound Name(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one
PubChem CID23584513
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one
SMILESCC(C)(C)O[C@H]1C[C@H]2OC(=O)C[C@]1(C)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-17(2,3)22-15-10-13-14(23-24(8,9)18(4,5)6)11-19(15,7)12-16(20)21-13/h13-15H,10-12H2,1-9H3/t13-,14-,15+,19+/m1/s1
InChIKeyCYTSVEUCVHBTDP-CUYVQJCZSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one with MolForge

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Related Compounds

(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135068618
1,4-Di(tert-butyldimethylsilyloxy)cyclohexan-1,5-carbolactone
CID 86660516
(1R,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxyspiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-2'-one
CID 12136306
(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one
CID 23584759
[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
CID 23584761
[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] acetate
CID 23584765
methyl 3-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propanoate
CID 72697219

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one?
The IUPAC name of (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one (CID 23584513) is (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one.
What is the SMILES notation for (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one?
The canonical SMILES for (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one is CC(C)(C)O[C@H]1C[C@H]2OC(=O)C[C@]1(C)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one?
The InChIKey is CYTSVEUCVHBTDP-CUYVQJCZSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-17(2,3)22-15-10-13-14(23-24(8,9)18(4,5)6)11-19(15,7)12-16(20)21-13/h13-15H,10-12H2,1-9H3/t13-,14-,15+,19+/m1/s1.
What are the key properties of (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one?
(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one has a molecular weight of 356.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one is sourced from PubChem (CID 23584513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).