propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C13H20O4 — CID 50897822

IUPACpropan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](C)C[C@]2(C)C[C@@H]1C(=O)O2
InChIInChI=1S/C13H20O4/c1-7(2)16-12(15)10-8(3)5-13(4)6-9(10)11(14)17-13/h7-10H,5-6H2,1-4H3/t8-,9+,10-,13-/m1/s1
InChIKeyATRYNTYJVRXRKI-BSTOTGJRSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds2

About propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 50897822) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID50897822
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namepropan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](C)C[C@]2(C)C[C@@H]1C(=O)O2
InChIInChI=1S/C13H20O4/c1-7(2)16-12(15)10-8(3)5-13(4)6-9(10)11(14)17-13/h7-10H,5-6H2,1-4H3/t8-,9+,10-,13-/m1/s1
InChIKeyATRYNTYJVRXRKI-BSTOTGJRSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 50897822) is propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is CC(C)OC(=O)[C@@H]1[C@H](C)C[C@]2(C)C[C@@H]1C(=O)O2.
What is the InChIKey of propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ATRYNTYJVRXRKI-BSTOTGJRSA-N. The full InChI is InChI=1S/C13H20O4/c1-7(2)16-12(15)10-8(3)5-13(4)6-9(10)11(14)17-13/h7-10H,5-6H2,1-4H3/t8-,9+,10-,13-/m1/s1.
What are the key properties of propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2R,3R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 50897822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).