7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C17H26O3 — CID 59912491

IUPAC7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC3CC4CCC3O4)C(C2)C1C
InChIInChI=1S/C17H26O3/c1-9-10(2)14-6-11(9)7-15(14)17(18)19-8-12-5-13-3-4-16(12)20-13/h9-16H,3-8H2,1-2H3
InChIKeyPARIBYYIDHWHMY-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.03
Rot. Bonds3

About 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59912491) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59912491
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC3CC4CCC3O4)C(C2)C1C
InChIInChI=1S/C17H26O3/c1-9-10(2)14-6-11(9)7-15(14)17(18)19-8-12-5-13-3-4-16(12)20-13/h9-16H,3-8H2,1-2H3
InChIKeyPARIBYYIDHWHMY-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 59912491) is 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC3CC4CCC3O4)C(C2)C1C.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PARIBYYIDHWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-9-10(2)14-6-11(9)7-15(14)17(18)19-8-12-5-13-3-4-16(12)20-13/h9-16H,3-8H2,1-2H3.
What are the key properties of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59912491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).