2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate

C25H32O4Si — CID 134930518

IUPAC2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
SMILESC[Si](C)(C)CCOC(=O)[C@H]1C(=O)C[C@H](Cc2ccccc2)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H32O4Si/c1-30(2,3)15-14-28-25(27)24-22(26)18-21(16-19-10-6-4-7-11-19)29-23(24)17-20-12-8-5-9-13-20/h4-13,21,23-24H,14-18H2,1-3H3/t21-,23+,24-/m0/s1
InChIKeyJXDUAPKPUNTGJF-QTJGBDASSA-N
MW424.61 g/mol
LogP4.70
Rot. Bonds8

About 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate

2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate (PubChem CID 134930518) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
PubChem CID134930518
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
SMILESC[Si](C)(C)CCOC(=O)[C@H]1C(=O)C[C@H](Cc2ccccc2)O[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H32O4Si/c1-30(2,3)15-14-28-25(27)24-22(26)18-21(16-19-10-6-4-7-11-19)29-23(24)17-20-12-8-5-9-13-20/h4-13,21,23-24H,14-18H2,1-3H3/t21-,23+,24-/m0/s1
InChIKeyJXDUAPKPUNTGJF-QTJGBDASSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate (CID 134930518) is 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate is C[Si](C)(C)CCOC(=O)[C@H]1C(=O)C[C@H](Cc2ccccc2)O[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
The InChIKey is JXDUAPKPUNTGJF-QTJGBDASSA-N. The full InChI is InChI=1S/C25H32O4Si/c1-30(2,3)15-14-28-25(27)24-22(26)18-21(16-19-10-6-4-7-11-19)29-23(24)17-20-12-8-5-9-13-20/h4-13,21,23-24H,14-18H2,1-3H3/t21-,23+,24-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate?
2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate has a molecular weight of 424.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate is sourced from PubChem (CID 134930518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).