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

C12H15IO6 — CID 11574489

IUPACethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C[C@@H]1OC(=O)[C@]2(C(=O)OCC)C[C@]12I
InChIInChI=1S/C12H15IO6/c1-3-17-8(14)5-7-12(13)6-11(12,10(16)19-7)9(15)18-4-2/h7H,3-6H2,1-2H3/t7-,11+,12-/m0/s1
InChIKeyIRURXKKJWQPYOP-BPTDKIDVSA-N
MW382.15 g/mol
LogP0.99
Rot. Bonds5

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

ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11574489) has the molecular formula C12H15IO6 and a molecular weight of 382.15 g/mol. Its IUPAC name is ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11574489
Molecular FormulaC12H15IO6
Molecular Weight382.15 g/mol
Exact Mass381.99
IUPAC Nameethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C[C@@H]1OC(=O)[C@]2(C(=O)OCC)C[C@]12I
InChIInChI=1S/C12H15IO6/c1-3-17-8(14)5-7-12(13)6-11(12,10(16)19-7)9(15)18-4-2/h7H,3-6H2,1-2H3/t7-,11+,12-/m0/s1
InChIKeyIRURXKKJWQPYOP-BPTDKIDVSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
1,1-Cyclopropanedicarboxylic acid,-2-(2-furyltetrahydro) diethyl ester
CID 558349
4-(2-Iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 20566141
(1R,5S)-4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 53633061
(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 67612924
methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11551561

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 11574489) is ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C[C@@H]1OC(=O)[C@]2(C(=O)OCC)C[C@]12I.
What is the InChIKey of ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is IRURXKKJWQPYOP-BPTDKIDVSA-N. The full InChI is InChI=1S/C12H15IO6/c1-3-17-8(14)5-7-12(13)6-11(12,10(16)19-7)9(15)18-4-2/h7H,3-6H2,1-2H3/t7-,11+,12-/m0/s1.
What are the key properties of ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 382.15 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11574489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).