methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C10H13IO4 — CID 11551561

IUPACmethyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC[C@]1(C)OC(=O)[C@]2(C(=O)OC)C[C@@]21I
InChIInChI=1S/C10H13IO4/c1-4-8(2)10(11)5-9(10,6(12)14-3)7(13)15-8/h4-5H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyQDSHBPHRVXZBQF-AEJSXWLSSA-N
MW324.11 g/mol
LogP1.45
Rot. Bonds2

About methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11551561) has the molecular formula C10H13IO4 and a molecular weight of 324.11 g/mol. Its IUPAC name is methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11551561
Molecular FormulaC10H13IO4
Molecular Weight324.11 g/mol
Exact Mass323.99
IUPAC Namemethyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC[C@]1(C)OC(=O)[C@]2(C(=O)OC)C[C@@]21I
InChIInChI=1S/C10H13IO4/c1-4-8(2)10(11)5-9(10,6(12)14-3)7(13)15-8/h4-5H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyQDSHBPHRVXZBQF-AEJSXWLSSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11516480
methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11703603
Ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196489
ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11574489
methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 11617231
ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11639791
methyl (1R,4S,5R)-4-butyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11652967
Methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 12666416
ethyl (1R,5S)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196490
ethyl (1S,5R)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 44141583
ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 51688927

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 11551561) is methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CC[C@]1(C)OC(=O)[C@]2(C(=O)OC)C[C@@]21I.
What is the InChIKey of methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is QDSHBPHRVXZBQF-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H13IO4/c1-4-8(2)10(11)5-9(10,6(12)14-3)7(13)15-8/h4-5H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 324.11 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11551561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).