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

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

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Related Compounds

7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
CID 59912501
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 162025436
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
[(4R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (1S)-4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146536214
2-hydroxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,3,5-trimethylbicyclo[2.2.1]heptane
CID 123862631
3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59779958
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350
2-(2,4-diethylcyclopentyl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59912499

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).