(5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one

C26H39NO2Si — CID 164897287

IUPAC(5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one
SMILESCCN(C)C[C@H](CC(=O)C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H39NO2Si/c1-8-27(7)20-22(19-25(28)21(2)3)29-30(26(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,21-22H,8,19-20H2,1-7H3/t22-/m0/s1
InChIKeySHMQXUMVTDLXPF-QFIPXVFZSA-N
MW425.69 g/mol
LogP4.50
Rot. Bonds10

About (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one

(5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one (PubChem CID 164897287) has the molecular formula C26H39NO2Si and a molecular weight of 425.69 g/mol. Its IUPAC name is (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one.

Molecular Properties

Compound Name(5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one
PubChem CID164897287
Molecular FormulaC26H39NO2Si
Molecular Weight425.69 g/mol
Exact Mass425.28
IUPAC Name(5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one
SMILESCCN(C)C[C@H](CC(=O)C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H39NO2Si/c1-8-27(7)20-22(19-25(28)21(2)3)29-30(26(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,21-22H,8,19-20H2,1-7H3/t22-/m0/s1
InChIKeySHMQXUMVTDLXPF-QFIPXVFZSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 54.50
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 (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one?
The IUPAC name of (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one (CID 164897287) is (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one.
What is the SMILES notation for (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one?
The canonical SMILES for (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one is CCN(C)C[C@H](CC(=O)C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one?
The InChIKey is SHMQXUMVTDLXPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H39NO2Si/c1-8-27(7)20-22(19-25(28)21(2)3)29-30(26(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,21-22H,8,19-20H2,1-7H3/t22-/m0/s1.
What are the key properties of (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one?
(5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one has a molecular weight of 425.69 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[ethyl(methyl)amino]-2-methylhexan-3-one is sourced from PubChem (CID 164897287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).