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

C27H30O3Si — CID 100955837

IUPACethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@](C)(c2ccccc2)O[Si]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O3Si/c1-3-29-26(28)20-19-25-21-27(2,22-13-7-4-8-14-22)30-31(25,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25H,3,19-21H2,1-2H3/t25-,27+/m1/s1
InChIKeyQEHZVCKBANIPHR-VPUSJEBWSA-N
MW430.62 g/mol
LogP4.80
Rot. Bonds7

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

ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate (PubChem CID 100955837) has the molecular formula C27H30O3Si and a molecular weight of 430.62 g/mol. Its IUPAC name is ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate
PubChem CID100955837
Molecular FormulaC27H30O3Si
Molecular Weight430.62 g/mol
Exact Mass430.20
IUPAC Nameethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@](C)(c2ccccc2)O[Si]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O3Si/c1-3-29-26(28)20-19-25-21-27(2,22-13-7-4-8-14-22)30-31(25,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25H,3,19-21H2,1-2H3/t25-,27+/m1/s1
InChIKeyQEHZVCKBANIPHR-VPUSJEBWSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.80
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)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate (CID 100955837) is ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate is CCOC(=O)CC[C@@H]1C[C@@](C)(c2ccccc2)O[Si]1(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate?
The InChIKey is QEHZVCKBANIPHR-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H30O3Si/c1-3-29-26(28)20-19-25-21-27(2,22-13-7-4-8-14-22)30-31(25,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25H,3,19-21H2,1-2H3/t25-,27+/m1/s1.
What are the key properties of ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate?
ethyl 3-[(3R,5S)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate has a molecular weight of 430.62 g/mol, XLogP of 4.80, 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)-5-methyl-2,2,5-triphenyloxasilolan-3-yl]propanoate is sourced from PubChem (CID 100955837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).