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

C26H26O3Se — CID 100988121

IUPACmethyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
SMILESCC[C@H]1OC(c2ccccc2)(c2ccccc2)[C@H](C(=O)OC)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C26H26O3Se/c1-3-22-24(30-21-17-11-6-12-18-21)23(25(27)28-2)26(29-22,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-18,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyCQLZICSNAKKDHN-TZRRMPRUSA-N
MW465.45 g/mol
LogP4.35
Rot. Bonds6

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

methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate (PubChem CID 100988121) has the molecular formula C26H26O3Se and a molecular weight of 465.45 g/mol. Its IUPAC name is methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
PubChem CID100988121
Molecular FormulaC26H26O3Se
Molecular Weight465.45 g/mol
Exact Mass466.10
IUPAC Namemethyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
SMILESCC[C@H]1OC(c2ccccc2)(c2ccccc2)[C@H](C(=O)OC)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C26H26O3Se/c1-3-22-24(30-21-17-11-6-12-18-21)23(25(27)28-2)26(29-22,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-18,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyCQLZICSNAKKDHN-TZRRMPRUSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.35
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 (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate
CID 100988123
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
CID 98238392
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 101163595
(4R,5R)-2-ethyl-4-N,4-N,5-N,5-N-tetramethyl-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 10615658
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 138973205
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
CID 101459002

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate (CID 100988121) is methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate is CC[C@H]1OC(c2ccccc2)(c2ccccc2)[C@H](C(=O)OC)[C@@H]1[Se]c1ccccc1.
What is the InChIKey of methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate?
The InChIKey is CQLZICSNAKKDHN-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H26O3Se/c1-3-22-24(30-21-17-11-6-12-18-21)23(25(27)28-2)26(29-22,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-18,22-24H,3H2,1-2H3/t22-,23+,24-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate?
methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate has a molecular weight of 465.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate is sourced from PubChem (CID 100988121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).