(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C15H28O3Si — CID 56946000

IUPAC(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]2(C)C1=O
InChIInChI=1S/C15H28O3Si/c1-13(2,3)19(7,8)18-10-9-14(4,5)12(16)15(6)11(10)17-15/h10-11H,9H2,1-8H3/t10-,11+,15+/m1/s1
InChIKeyZVFXYNDPZPXSHB-ZETOZRRWSA-N
MW284.47 g/mol
LogP3.53
Rot. Bonds2

About (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 56946000) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID56946000
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]2(C)C1=O
InChIInChI=1S/C15H28O3Si/c1-13(2,3)19(7,8)18-10-9-14(4,5)12(16)15(6)11(10)17-15/h10-11H,9H2,1-8H3/t10-,11+,15+/m1/s1
InChIKeyZVFXYNDPZPXSHB-ZETOZRRWSA-N
XLogP3.53
TPSA38.83 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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CID 101189658
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylpyrrolidin-2-one
CID 91799042
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 56946000) is (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CC1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]2(C)C1=O.
What is the InChIKey of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is ZVFXYNDPZPXSHB-ZETOZRRWSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-13(2,3)19(7,8)18-10-9-14(4,5)12(16)15(6)11(10)17-15/h10-11H,9H2,1-8H3/t10-,11+,15+/m1/s1.
What are the key properties of (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-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,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 56946000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).