methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate

C12H15IO4 — CID 11617231

IUPACmethyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(I)C1(CCCCC1)OC2=O
InChIInChI=1S/C12H15IO4/c1-16-8(14)11-7-12(11,13)10(17-9(11)15)5-3-2-4-6-10/h2-7H2,1H3/t11-,12+/m1/s1
InChIKeyDERDTSDJFIINEH-NEPJUHHUSA-N
MW350.15 g/mol
LogP1.98
Rot. Bonds1

About methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate

methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate (PubChem CID 11617231) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
PubChem CID11617231
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Namemethyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(I)C1(CCCCC1)OC2=O
InChIInChI=1S/C12H15IO4/c1-16-8(14)11-7-12(11,13)10(17-9(11)15)5-3-2-4-6-10/h2-7H2,1H3/t11-,12+/m1/s1
InChIKeyDERDTSDJFIINEH-NEPJUHHUSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 51.98
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,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-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
4-Oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclo-hexane]-5-carboxylic acid
CID 129742156
methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11551561
ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11574489
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
ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 51688927
ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 51688928
ethyl (1S,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 98083608
ethyl (1R,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 98083609

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate (CID 11617231) is methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate is COC(=O)[C@@]12C[C@]1(I)C1(CCCCC1)OC2=O.
What is the InChIKey of methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The InChIKey is DERDTSDJFIINEH-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15IO4/c1-16-8(14)11-7-12(11,13)10(17-9(11)15)5-3-2-4-6-10/h2-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate has a molecular weight of 350.15 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 11617231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).