[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate

C29H28O2Si — CID 154721488

IUPAC[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
SMILESC[Si](C)(c1ccccc1)[C@@H](c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28O2Si/c1-32(2,26-21-13-6-14-22-26)28(24-17-9-4-10-18-24)27(23-15-7-3-8-16-23)31-29(30)25-19-11-5-12-20-25/h3-22,27-28H,1-2H3/t27-,28+/m1/s1
InChIKeyKQQKQVNPQNZSJB-IZLXSDGUSA-N
MW436.63 g/mol
LogP6.52
Rot. Bonds7

About [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate

[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate (PubChem CID 154721488) has the molecular formula C29H28O2Si and a molecular weight of 436.63 g/mol. Its IUPAC name is [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
PubChem CID154721488
Molecular FormulaC29H28O2Si
Molecular Weight436.63 g/mol
Exact Mass436.19
IUPAC Name[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
SMILESC[Si](C)(c1ccccc1)[C@@H](c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28O2Si/c1-32(2,26-21-13-6-14-22-26)28(24-17-9-4-10-18-24)27(23-15-7-3-8-16-23)31-29(30)25-19-11-5-12-20-25/h3-22,27-28H,1-2H3/t27-,28+/m1/s1
InChIKeyKQQKQVNPQNZSJB-IZLXSDGUSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate
CID 102588067
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
1-phenylethyl benzoate
CID 174857426
(2R,3R)-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]-3-hydroxybutanoic acid
CID 99773408
methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate
CID 101269072
[hydroxy(phenyl)methyl] benzoate
CID 22715526
ethyl (4S,5R)-5-[dimethyl(phenyl)silyl]-4-methyl-5-phenylpentanoate
CID 11725705

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate?
The IUPAC name of [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate (CID 154721488) is [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate?
The canonical SMILES for [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate is C[Si](C)(c1ccccc1)[C@@H](c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate?
The InChIKey is KQQKQVNPQNZSJB-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H28O2Si/c1-32(2,26-21-13-6-14-22-26)28(24-17-9-4-10-18-24)27(23-15-7-3-8-16-23)31-29(30)25-19-11-5-12-20-25/h3-22,27-28H,1-2H3/t27-,28+/m1/s1.
What are the key properties of [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate?
[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate has a molecular weight of 436.63 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate is sourced from PubChem (CID 154721488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).