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

C12H19IO4Si — CID 11516480

IUPACmethyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC[C@@]1([Si](C)(C)C)OC(=O)[C@]2(C(=O)OC)C[C@@]21I
InChIInChI=1S/C12H19IO4Si/c1-6-12(18(3,4)5)11(13)7-10(11,8(14)16-2)9(15)17-12/h6-7H2,1-5H3/t10-,11-,12+/m1/s1
InChIKeyYXPGLZPCDHDSEO-UTUOFQBUSA-N
MW382.27 g/mol
LogP2.31
Rot. Bonds3

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

methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11516480) has the molecular formula C12H19IO4Si and a molecular weight of 382.27 g/mol. Its IUPAC name is methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11516480
Molecular FormulaC12H19IO4Si
Molecular Weight382.27 g/mol
Exact Mass382.01
IUPAC Namemethyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC[C@@]1([Si](C)(C)C)OC(=O)[C@]2(C(=O)OC)C[C@@]21I
InChIInChI=1S/C12H19IO4Si/c1-6-12(18(3,4)5)11(13)7-10(11,8(14)16-2)9(15)17-12/h6-7H2,1-5H3/t10-,11-,12+/m1/s1
InChIKeyYXPGLZPCDHDSEO-UTUOFQBUSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.31
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11703603
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 11516480) is methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CC[C@@]1([Si](C)(C)C)OC(=O)[C@]2(C(=O)OC)C[C@@]21I.
What is the InChIKey of methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is YXPGLZPCDHDSEO-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H19IO4Si/c1-6-12(18(3,4)5)11(13)7-10(11,8(14)16-2)9(15)17-12/h6-7H2,1-5H3/t10-,11-,12+/m1/s1.
What are the key properties of methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 382.27 g/mol, XLogP of 2.31, 3 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-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11516480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).