[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate

C12H16O4 — CID 10013863

IUPAC[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C12H16O4/c1-7-10-4-5-12(16-10,6-15-9(3)13)8(2)11(7)14/h4-5,7-8,10H,6H2,1-3H3/t7-,8-,10+,12+/m0/s1
InChIKeyVMDCWRKWIKMQIX-ZOWUKKRWSA-N
MW224.26 g/mol
LogP1.10
Rot. Bonds2

About [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate

[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate (PubChem CID 10013863) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
PubChem CID10013863
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C12H16O4/c1-7-10-4-5-12(16-10,6-15-9(3)13)8(2)11(7)14/h4-5,7-8,10H,6H2,1-3H3/t7-,8-,10+,12+/m0/s1
InChIKeyVMDCWRKWIKMQIX-ZOWUKKRWSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate (CID 10013863) is [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate is CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
The InChIKey is VMDCWRKWIKMQIX-ZOWUKKRWSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-10-4-5-12(16-10,6-15-9(3)13)8(2)11(7)14/h4-5,7-8,10H,6H2,1-3H3/t7-,8-,10+,12+/m0/s1.
What are the key properties of [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate?
[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate has a molecular weight of 224.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate is sourced from PubChem (CID 10013863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).