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

C15H17IO4 — CID 102396508

IUPACethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@@]1(I)[C@@H](c1ccccc1)O[C@]2(C)O
InChIInChI=1S/C15H17IO4/c1-3-19-12(17)14-9-15(14,16)11(20-13(14,2)18)10-7-5-4-6-8-10/h4-8,11,18H,3,9H2,1-2H3/t11-,13+,14+,15-/m1/s1
InChIKeyNTNLRWUBCPMBIK-UQOMUDLDSA-N
MW388.20 g/mol
LogP2.59
Rot. Bonds3

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

ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 102396508) has the molecular formula C15H17IO4 and a molecular weight of 388.20 g/mol. Its IUPAC name is ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID102396508
Molecular FormulaC15H17IO4
Molecular Weight388.20 g/mol
Exact Mass388.02
IUPAC Nameethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@@]1(I)[C@@H](c1ccccc1)O[C@]2(C)O
InChIInChI=1S/C15H17IO4/c1-3-19-12(17)14-9-15(14,16)11(20-13(14,2)18)10-7-5-4-6-8-10/h4-8,11,18H,3,9H2,1-2H3/t11-,13+,14+,15-/m1/s1
InChIKeyNTNLRWUBCPMBIK-UQOMUDLDSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 12916722
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cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 3-methyl-4,5-diphenyl-5H-1,2-oxazole-4-carboxylate
CID 10852384
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CID 102201551
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CID 10566276
ethyl 3-ethenyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 177477129
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
ethyl (4R,5S)-2-methoxy-2-methyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 10563681
ethyl 2,2-dimethyl-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 101100107

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 102396508) is ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@]12C[C@@]1(I)[C@@H](c1ccccc1)O[C@]2(C)O.
What is the InChIKey of ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is NTNLRWUBCPMBIK-UQOMUDLDSA-N. The full InChI is InChI=1S/C15H17IO4/c1-3-19-12(17)14-9-15(14,16)11(20-13(14,2)18)10-7-5-4-6-8-10/h4-8,11,18H,3,9H2,1-2H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 388.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 102396508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).