methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate

C20H22O3Se — CID 100988123

IUPACmethyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate
SMILESCC[C@H]1O[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C20H22O3Se/c1-3-16-19(24-15-12-8-5-9-13-15)17(20(21)22-2)18(23-16)14-10-6-4-7-11-14/h4-13,16-19H,3H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyPFQGGJZUGULKLD-YDZRNGNQSA-N
MW389.35 g/mol
LogP3.14
Rot. Bonds5

About methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate

methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate (PubChem CID 100988123) has the molecular formula C20H22O3Se and a molecular weight of 389.35 g/mol. Its IUPAC name is methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate
PubChem CID100988123
Molecular FormulaC20H22O3Se
Molecular Weight389.35 g/mol
Exact Mass390.07
IUPAC Namemethyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate
SMILESCC[C@H]1O[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C20H22O3Se/c1-3-16-19(24-15-12-8-5-9-13-15)17(20(21)22-2)18(23-16)14-10-6-4-7-11-14/h4-13,16-19H,3H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyPFQGGJZUGULKLD-YDZRNGNQSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate
CID 10688576
methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
CID 100988121
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 15926581
methyl 2-[[(2R)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 88622037
ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
CID 101459002
dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate
CID 102006500

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate (CID 100988123) is methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate is CC[C@H]1O[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1[Se]c1ccccc1.
What is the InChIKey of methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate?
The InChIKey is PFQGGJZUGULKLD-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H22O3Se/c1-3-16-19(24-15-12-8-5-9-13-15)17(20(21)22-2)18(23-16)14-10-6-4-7-11-14/h4-13,16-19H,3H2,1-2H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate?
methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate has a molecular weight of 389.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate is sourced from PubChem (CID 100988123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).