[(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

C9H12O4 — CID 56601441

IUPAC[(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O4/c1-4-3-6(12-5(2)10)8-9(13-8)7(4)11/h4,6,8-9H,3H2,1-2H3/t4?,6-,8+,9-/m0/s1
InChIKeyBFHIWGJNHQNSGT-VISDRYQZSA-N
MW184.19 g/mol
LogP0.29
Rot. Bonds1

About [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

[(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 56601441) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID56601441
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O4/c1-4-3-6(12-5(2)10)8-9(13-8)7(4)11/h4,6,8-9H,3H2,1-2H3/t4?,6-,8+,9-/m0/s1
InChIKeyBFHIWGJNHQNSGT-VISDRYQZSA-N
XLogP0.29
TPSA55.90 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 ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

Dihydroepiepoformin
CID 10419279
5-Hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 76373676
[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 162402727
ethyl 2-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 13746740
2-(Oxirane-2-carbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20615421
ethyl 2-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53839120
methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 54564300
[(1R,2R,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate
CID 58895838
[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate
CID 71080012
[1-(2-Ethyl-4-methoxypentoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89331509
[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate
CID 91866207
Ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 139886221

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 56601441) is [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is CC(=O)O[C@H]1CC(C)C(=O)[C@@H]2O[C@H]12.
What is the InChIKey of [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is BFHIWGJNHQNSGT-VISDRYQZSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-3-6(12-5(2)10)8-9(13-8)7(4)11/h4,6,8-9H,3H2,1-2H3/t4?,6-,8+,9-/m0/s1.
What are the key properties of [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 184.19 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 56601441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).