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

C15H23IO4 — CID 11639791

IUPACethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCCC[C@@H]1OC(=O)[C@]2(C(=O)OCC)C[C@]12I
InChIInChI=1S/C15H23IO4/c1-3-5-6-7-8-9-11-15(16)10-14(15,13(18)20-11)12(17)19-4-2/h11H,3-10H2,1-2H3/t11-,14+,15-/m0/s1
InChIKeyZSKQZHHQTFEPOW-GLQYFDAESA-N
MW394.25 g/mol
LogP3.40
Rot. Bonds8

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

ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11639791) has the molecular formula C15H23IO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11639791
Molecular FormulaC15H23IO4
Molecular Weight394.25 g/mol
Exact Mass394.06
IUPAC Nameethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCCC[C@@H]1OC(=O)[C@]2(C(=O)OCC)C[C@]12I
InChIInChI=1S/C15H23IO4/c1-3-5-6-7-8-9-11-15(16)10-14(15,13(18)20-11)12(17)19-4-2/h11H,3-10H2,1-2H3/t11-,14+,15-/m0/s1
InChIKeyZSKQZHHQTFEPOW-GLQYFDAESA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,5R)-4-heptyl-5-iodo-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
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
(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
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
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 ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 11639791) is ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCCCCCC[C@@H]1OC(=O)[C@]2(C(=O)OCC)C[C@]12I.
What is the InChIKey of ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is ZSKQZHHQTFEPOW-GLQYFDAESA-N. The full InChI is InChI=1S/C15H23IO4/c1-3-5-6-7-8-9-11-15(16)10-14(15,13(18)20-11)12(17)19-4-2/h11H,3-10H2,1-2H3/t11-,14+,15-/m0/s1.
What are the key properties of ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 394.25 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11639791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).