(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one

C14H20O2Si — CID 134988727

IUPAC(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
SMILESC[Si](C)(C)[C@H]1C(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C14H20O2Si/c1-17(2,3)13-12(16-14(13)15)10-9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyPQBWPNLCEGAGNC-QWHCGFSZSA-N
MW248.40 g/mol
LogP3.25
Rot. Bonds4

About (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one

(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one (PubChem CID 134988727) has the molecular formula C14H20O2Si and a molecular weight of 248.40 g/mol. Its IUPAC name is (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
PubChem CID134988727
Molecular FormulaC14H20O2Si
Molecular Weight248.40 g/mol
Exact Mass248.12
IUPAC Name(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
SMILESC[Si](C)(C)[C@H]1C(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C14H20O2Si/c1-17(2,3)13-12(16-14(13)15)10-9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyPQBWPNLCEGAGNC-QWHCGFSZSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 101412430
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 18631286
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
1-benzyl-3-benzylimino-5-(2-phenylethyl)-4-trimethylsilylpyrrolidin-2-one
CID 10389271
(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one
CID 135007210
(3S,4R)-3-amino-4-benzyloxetan-2-one
CID 10058065

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one (CID 134988727) is (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one is C[Si](C)(C)[C@H]1C(=O)O[C@H]1CCc1ccccc1.
What is the InChIKey of (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one?
The InChIKey is PQBWPNLCEGAGNC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20O2Si/c1-17(2,3)13-12(16-14(13)15)10-9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one?
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one has a molecular weight of 248.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 134988727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).