tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate

C12H18O4 — CID 170245620

IUPACtert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC2CC[C@@H]1C(=O)O2
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(14)9-6-7-4-5-8(9)10(13)15-7/h7-9H,4-6H2,1-3H3/t7?,8-,9+/m0/s1
InChIKeySHECRKWMLKCQMJ-SXNZSPLWSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate

tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate (PubChem CID 170245620) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
PubChem CID170245620
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC2CC[C@@H]1C(=O)O2
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(14)9-6-7-4-5-8(9)10(13)15-7/h7-9H,4-6H2,1-3H3/t7?,8-,9+/m0/s1
InChIKeySHECRKWMLKCQMJ-SXNZSPLWSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
CID 70333354
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
CID 135075547
tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
CID 67056502
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758
5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 90693199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate (CID 170245620) is tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC2CC[C@@H]1C(=O)O2.
What is the InChIKey of tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate?
The InChIKey is SHECRKWMLKCQMJ-SXNZSPLWSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)16-11(14)9-6-7-4-5-8(9)10(13)15-7/h7-9H,4-6H2,1-3H3/t7?,8-,9+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate?
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate is sourced from PubChem (CID 170245620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).