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

C14H16O4Se — CID 10616158

IUPACmethyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate
SMILESCOC(=O)C1(C)CC([Se]c2ccccc2)COC1=O
InChIInChI=1S/C14H16O4Se/c1-14(12(15)17-2)8-11(9-18-13(14)16)19-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyLAWMIPNWQWKBIP-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.93
Rot. Bonds3

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

methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate (PubChem CID 10616158) has the molecular formula C14H16O4Se and a molecular weight of 327.24 g/mol. Its IUPAC name is methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate
PubChem CID10616158
Molecular FormulaC14H16O4Se
Molecular Weight327.24 g/mol
Exact Mass328.02
IUPAC Namemethyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate
SMILESCOC(=O)C1(C)CC([Se]c2ccccc2)COC1=O
InChIInChI=1S/C14H16O4Se/c1-14(12(15)17-2)8-11(9-18-13(14)16)19-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyLAWMIPNWQWKBIP-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.93
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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Related Compounds

methyl 3-methyl-2-oxo-5-(phenoxymethyl)oxolane-3-carboxylate
CID 102173507
methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate
CID 25216298
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate
CID 10688576
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 1-phenylselanylcyclohexane-1-carboxylate
CID 131855314
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102506169
methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate
CID 53359651
ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
CID 101459002
(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate
CID 135078121
methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
CID 11754477

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate (CID 10616158) is methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate is COC(=O)C1(C)CC([Se]c2ccccc2)COC1=O.
What is the InChIKey of methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate?
The InChIKey is LAWMIPNWQWKBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4Se/c1-14(12(15)17-2)8-11(9-18-13(14)16)19-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate?
methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate has a molecular weight of 327.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate is sourced from PubChem (CID 10616158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).