(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one

C12H22O3Si — CID 23254717

IUPAC(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-11-9-7-6-8(14-9)10(11)13/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1
InChIKeyVIYCLHUTVIIRAO-WCABBAIRSA-N
MW242.39 g/mol
LogP2.51
Rot. Bonds2

About (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one

(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 23254717) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID23254717
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-11-9-7-6-8(14-9)10(11)13/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1
InChIKeyVIYCLHUTVIIRAO-WCABBAIRSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.51
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

(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 11161619

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one (CID 23254717) is (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C(=O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is VIYCLHUTVIIRAO-WCABBAIRSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-11-9-7-6-8(14-9)10(11)13/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1.
What are the key properties of (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 242.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 23254717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).