methyl 2-oxo-5-phenylselanyloxane-3-carboxylate

C13H14O4Se — CID 10543179

IUPACmethyl 2-oxo-5-phenylselanyloxane-3-carboxylate
SMILESCOC(=O)C1CC([Se]c2ccccc2)COC1=O
InChIInChI=1S/C13H14O4Se/c1-16-12(14)11-7-10(8-17-13(11)15)18-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyYRLRFZRYBYKUDA-UHFFFAOYSA-N
MW313.21 g/mol
LogP0.54
Rot. Bonds3

About methyl 2-oxo-5-phenylselanyloxane-3-carboxylate

methyl 2-oxo-5-phenylselanyloxane-3-carboxylate (PubChem CID 10543179) has the molecular formula C13H14O4Se and a molecular weight of 313.21 g/mol. Its IUPAC name is methyl 2-oxo-5-phenylselanyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-phenylselanyloxane-3-carboxylate
PubChem CID10543179
Molecular FormulaC13H14O4Se
Molecular Weight313.21 g/mol
Exact Mass314.01
IUPAC Namemethyl 2-oxo-5-phenylselanyloxane-3-carboxylate
SMILESCOC(=O)C1CC([Se]c2ccccc2)COC1=O
InChIInChI=1S/C13H14O4Se/c1-16-12(14)11-7-10(8-17-13(11)15)18-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeyYRLRFZRYBYKUDA-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-phenylselanyloxane-3-carboxylate?
The IUPAC name of methyl 2-oxo-5-phenylselanyloxane-3-carboxylate (CID 10543179) is methyl 2-oxo-5-phenylselanyloxane-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-phenylselanyloxane-3-carboxylate?
The canonical SMILES for methyl 2-oxo-5-phenylselanyloxane-3-carboxylate is COC(=O)C1CC([Se]c2ccccc2)COC1=O.
What is the InChIKey of methyl 2-oxo-5-phenylselanyloxane-3-carboxylate?
The InChIKey is YRLRFZRYBYKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4Se/c1-16-12(14)11-7-10(8-17-13(11)15)18-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3.
What are the key properties of methyl 2-oxo-5-phenylselanyloxane-3-carboxylate?
methyl 2-oxo-5-phenylselanyloxane-3-carboxylate has a molecular weight of 313.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-phenylselanyloxane-3-carboxylate is sourced from PubChem (CID 10543179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).