ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate

C26H28O3Si — CID 100955833

IUPACethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](c2ccccc2)O[Si]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O3Si/c1-2-28-26(27)19-18-24-20-25(21-12-6-3-7-13-21)29-30(24,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,2,18-20H2,1H3/t24-,25+/m1/s1
InChIKeyAWYQQLDQMSIEQR-RPBOFIJWSA-N
MW416.59 g/mol
LogP4.62
Rot. Bonds7

About ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate

ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate (PubChem CID 100955833) has the molecular formula C26H28O3Si and a molecular weight of 416.59 g/mol. Its IUPAC name is ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate
PubChem CID100955833
Molecular FormulaC26H28O3Si
Molecular Weight416.59 g/mol
Exact Mass416.18
IUPAC Nameethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](c2ccccc2)O[Si]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O3Si/c1-2-28-26(27)19-18-24-20-25(21-12-6-3-7-13-21)29-30(24,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,2,18-20H2,1H3/t24-,25+/m1/s1
InChIKeyAWYQQLDQMSIEQR-RPBOFIJWSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate (CID 100955833) is ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate is CCOC(=O)CC[C@@H]1C[C@@H](c2ccccc2)O[Si]1(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate?
The InChIKey is AWYQQLDQMSIEQR-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H28O3Si/c1-2-28-26(27)19-18-24-20-25(21-12-6-3-7-13-21)29-30(24,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,2,18-20H2,1H3/t24-,25+/m1/s1.
What are the key properties of ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate?
ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate has a molecular weight of 416.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,5S)-2,2,5-triphenyloxasilolan-3-yl]propanoate is sourced from PubChem (CID 100955833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).