dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate

C17H22O5Se — CID 15151593

IUPACdimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate
SMILESCOC(=O)C(C[C@@H]1COC[C@@H]1C[Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C17H22O5Se/c1-20-16(18)15(17(19)21-2)8-12-9-22-10-13(12)11-23-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeySQKUAAIXZCUQCW-CHWSQXEVSA-N
MW385.32 g/mol
LogP1.05
Rot. Bonds7

About dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate

dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate (PubChem CID 15151593) has the molecular formula C17H22O5Se and a molecular weight of 385.32 g/mol. Its IUPAC name is dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate
PubChem CID15151593
Molecular FormulaC17H22O5Se
Molecular Weight385.32 g/mol
Exact Mass386.06
IUPAC Namedimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate
SMILESCOC(=O)C(C[C@@H]1COC[C@@H]1C[Se]c1ccccc1)C(=O)OC
InChIInChI=1S/C17H22O5Se/c1-20-16(18)15(17(19)21-2)8-12-9-22-10-13(12)11-23-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeySQKUAAIXZCUQCW-CHWSQXEVSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11199655
dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
CID 122202127
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate
CID 102320488
methyl 2-phenylselanylpropanoate
CID 5323788
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
CID 139265845
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
CID 101459002
dimethyl (2R,3S)-2-(diethylamino)-3-phenylselanylbutanedioate
CID 15322369

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate (CID 15151593) is dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate is COC(=O)C(C[C@@H]1COC[C@@H]1C[Se]c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate?
The InChIKey is SQKUAAIXZCUQCW-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22O5Se/c1-20-16(18)15(17(19)21-2)8-12-9-22-10-13(12)11-23-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate?
dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate has a molecular weight of 385.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate is sourced from PubChem (CID 15151593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).