5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C10H16O3 — CID 567112

IUPAC5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC1C(C)(C)CC(=O)C2OC21C
InChIInChI=1S/C10H16O3/c1-9(2)5-6(11)7-10(3,13-7)8(9)12-4/h7-8H,5H2,1-4H3
InChIKeyORMHQBFCSMVJQW-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.16
Rot. Bonds1

About 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 567112) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID567112
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC1C(C)(C)CC(=O)C2OC21C
InChIInChI=1S/C10H16O3/c1-9(2)5-6(11)7-10(3,13-7)8(9)12-4/h7-8H,5H2,1-4H3
InChIKeyORMHQBFCSMVJQW-UHFFFAOYSA-N
XLogP1.16
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 567112) is 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is COC1C(C)(C)CC(=O)C2OC21C.
What is the InChIKey of 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is ORMHQBFCSMVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2)5-6(11)7-10(3,13-7)8(9)12-4/h7-8H,5H2,1-4H3.
What are the key properties of 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 567112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).