(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H22O3Si — CID 10729651

IUPAC(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H22O3Si/c1-13(2,3)17(4,5)16-12-10(14)8-9-6-7-11(12)15-9/h6-7,9,11-12H,8H2,1-5H3/t9-,11+,12-/m0/s1
InChIKeyXQCUQDWTCQKKPF-WCQGTBRESA-N
MW254.40 g/mol
LogP2.67
Rot. Bonds2

About (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10729651) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10729651
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H22O3Si/c1-13(2,3)17(4,5)16-12-10(14)8-9-6-7-11(12)15-9/h6-7,9,11-12H,8H2,1-5H3/t9-,11+,12-/m0/s1
InChIKeyXQCUQDWTCQKKPF-WCQGTBRESA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11242695
(1S,2R,5S)-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101073662
(1R,2S,4R,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101267984
(1R,2S,5R)-2-methoxy-6-(2-trimethylsilylethynyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134961113
(1R,2R,4S,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068049
(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068294
(1S,5S)-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068295
(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11269139
Fghfqaionfdxij-dtlfhodzsa-
CID 21575728
Fghfqaionfdxij-mhsyxaovsa-
CID 21575729
2-Methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 14169621
(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10659560

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10729651) is (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)(C)[Si](C)(C)O[C@H]1C(=O)C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is XQCUQDWTCQKKPF-WCQGTBRESA-N. The full InChI is InChI=1S/C13H22O3Si/c1-13(2,3)17(4,5)16-12-10(14)8-9-6-7-11(12)15-9/h6-7,9,11-12H,8H2,1-5H3/t9-,11+,12-/m0/s1.
What are the key properties of (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 254.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10729651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).