(7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one

C27H31NO3Si — CID 134837238

IUPAC(7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one
SMILESCON1C(=O)CCCC[C@H]1[C@H](O)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3Si/c1-31-28-25(19-11-12-20-27(28)30)26(29)21-32(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25-26,29H,11-12,19-21H2,1H3/t25-,26+/m0/s1
InChIKeyQWBJUNRJAMXTAF-IZZNHLLZSA-N
MW445.63 g/mol
LogP2.85
Rot. Bonds7

About (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one

(7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one (PubChem CID 134837238) has the molecular formula C27H31NO3Si and a molecular weight of 445.63 g/mol. Its IUPAC name is (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one.

Molecular Properties

Compound Name(7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one
PubChem CID134837238
Molecular FormulaC27H31NO3Si
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Name(7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one
SMILESCON1C(=O)CCCC[C@H]1[C@H](O)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3Si/c1-31-28-25(19-11-12-20-27(28)30)26(29)21-32(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25-26,29H,11-12,19-21H2,1H3/t25-,26+/m0/s1
InChIKeyQWBJUNRJAMXTAF-IZZNHLLZSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one?
The IUPAC name of (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one (CID 134837238) is (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one.
What is the SMILES notation for (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one?
The canonical SMILES for (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one is CON1C(=O)CCCC[C@H]1[C@H](O)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one?
The InChIKey is QWBJUNRJAMXTAF-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H31NO3Si/c1-31-28-25(19-11-12-20-27(28)30)26(29)21-32(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18,25-26,29H,11-12,19-21H2,1H3/t25-,26+/m0/s1.
What are the key properties of (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one?
(7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one has a molecular weight of 445.63 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1S)-1-hydroxy-2-triphenylsilylethyl]-1-methoxyazepan-2-one is sourced from PubChem (CID 134837238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).