[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate

C11H18O3 — CID 11138075

IUPAC[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@]12CCCC[C@H]1O2
InChIInChI=1S/C11H18O3/c1-10(2,3)9(12)14-11-7-5-4-6-8(11)13-11/h8H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyDUSRJMBNHZZUHO-LDYMZIIASA-N
MW198.26 g/mol
LogP2.24
Rot. Bonds1

About [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate

[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate (PubChem CID 11138075) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate
PubChem CID11138075
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@]12CCCC[C@H]1O2
InChIInChI=1S/C11H18O3/c1-10(2,3)9(12)14-11-7-5-4-6-8(11)13-11/h8H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyDUSRJMBNHZZUHO-LDYMZIIASA-N
XLogP2.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
CID 174909794
tert-butyl-dimethyl-(7-oxabicyclo[4.1.0]heptan-1-yloxy)silane
CID 102386072
1-propoxy-7-oxabicyclo[4.1.0]heptane
CID 54126480
1-(7-oxabicyclo[4.1.0]heptan-1-yloxy)-7-oxabicyclo[4.1.0]heptane;trimethoxysilane
CID 173448734
[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
CID 130411165
CID 139093434
CID 139093434
7-oxabicyclo[4.1.0]heptan-1-ol
CID 12599618
(4-methyloxan-4-yl) 2,2-dimethylpropanoate
CID 163516705
1-tert-butyl-13-oxabicyclo[10.1.0]tridecane
CID 139970626
2,2-dimethylpropanoyl oxane-2-carboxylate
CID 175186788
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate (CID 11138075) is [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@]12CCCC[C@H]1O2.
What is the InChIKey of [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DUSRJMBNHZZUHO-LDYMZIIASA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2,3)9(12)14-11-7-5-4-6-8(11)13-11/h8H,4-7H2,1-3H3/t8-,11-/m1/s1.
What are the key properties of [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate?
[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate has a molecular weight of 198.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11138075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).