(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one

C10H16O2 — CID 59638536

IUPAC(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one
SMILESCC[C@]12CC(=O)[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H16O2/c1-4-10-5-8(11)9(6(10)2)7(3)12-10/h6-7,9H,4-5H2,1-3H3/t6-,7+,9+,10-/m1/s1
InChIKeyOLDKEIKJHIBGBM-GOZTYBTRSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one

(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one (PubChem CID 59638536) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one.

Molecular Properties

Compound Name(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one
PubChem CID59638536
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one
SMILESCC[C@]12CC(=O)[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H16O2/c1-4-10-5-8(11)9(6(10)2)7(3)12-10/h6-7,9H,4-5H2,1-3H3/t6-,7+,9+,10-/m1/s1
InChIKeyOLDKEIKJHIBGBM-GOZTYBTRSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one?
The IUPAC name of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one (CID 59638536) is (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one.
What is the SMILES notation for (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one?
The canonical SMILES for (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one is CC[C@]12CC(=O)[C@H]([C@H](C)O1)[C@H]2C.
What is the InChIKey of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one?
The InChIKey is OLDKEIKJHIBGBM-GOZTYBTRSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-10-5-8(11)9(6(10)2)7(3)12-10/h6-7,9H,4-5H2,1-3H3/t6-,7+,9+,10-/m1/s1.
What are the key properties of (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one?
(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one is sourced from PubChem (CID 59638536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).