[(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate

C9H12O4 — CID 13228611

IUPAC[(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C9H12O4/c1-4(10)12-8-6-5(7(11)13-8)9(6,2)3/h5-6,8H,1-3H3/t5-,6+,8+/m0/s1
InChIKeyJBQWSZJHDDIXBX-SHYZEUOFSA-N
MW184.19 g/mol
LogP0.70
Rot. Bonds1

About [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate

[(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate (PubChem CID 13228611) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate
PubChem CID13228611
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C9H12O4/c1-4(10)12-8-6-5(7(11)13-8)9(6,2)3/h5-6,8H,1-3H3/t5-,6+,8+/m0/s1
InChIKeyJBQWSZJHDDIXBX-SHYZEUOFSA-N
XLogP0.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate?
The IUPAC name of [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate (CID 13228611) is [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate?
The canonical SMILES for [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate?
The InChIKey is JBQWSZJHDDIXBX-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H12O4/c1-4(10)12-8-6-5(7(11)13-8)9(6,2)3/h5-6,8H,1-3H3/t5-,6+,8+/m0/s1.
What are the key properties of [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate?
[(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate has a molecular weight of 184.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] acetate is sourced from PubChem (CID 13228611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).