(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one

C28H41NO3Si — CID 102250857

IUPAC(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C28H41NO3Si/c1-28(2,3)33(4,5)32-25-18-12-13-19-26(31-22-24-16-10-7-11-17-24)27(30)29(21-25)20-23-14-8-6-9-15-23/h6-11,14-17,25-26H,12-13,18-22H2,1-5H3/t25-,26-/m1/s1
InChIKeyHPVZQYVAWAICRW-CLJLJLNGSA-N
MW467.73 g/mol
LogP6.57
Rot. Bonds7

About (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one

(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one (PubChem CID 102250857) has the molecular formula C28H41NO3Si and a molecular weight of 467.73 g/mol. Its IUPAC name is (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one.

Molecular Properties

Compound Name(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one
PubChem CID102250857
Molecular FormulaC28H41NO3Si
Molecular Weight467.73 g/mol
Exact Mass467.29
IUPAC Name(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C28H41NO3Si/c1-28(2,3)33(4,5)32-25-18-12-13-19-26(31-22-24-16-10-7-11-17-24)27(30)29(21-25)20-23-14-8-6-9-15-23/h6-11,14-17,25-26H,12-13,18-22H2,1-5H3/t25-,26-/m1/s1
InChIKeyHPVZQYVAWAICRW-CLJLJLNGSA-N
XLogP6.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.73
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3142634
COX inhibitor, 8
CID 11021865
alpha-(Acetyloxy)-N-(phenylmethyl)benzeneacetamide
CID 5158023
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250871
4-Benzyl-2-(4-fluorophenyl)morpholin-3-one
CID 91429552
(3R,4S)-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
CID 15094653
N-benzyl-2-ethoxy-2-phenylacetamide
CID 21746026
(2S)-1-morpholin-4-yl-4-phenyl-2-phenylmethoxypent-4-en-1-one
CID 101105014
(3S,5S)-1-benzyl-5-butyl-3-phenylmethoxypyrrolidin-2-one
CID 101212302
(2S,3R)-3-phenyl-N,N-bis[(1R)-1-phenylethyl]oxirane-2-carboxamide
CID 101928909
(2S,3R)-N-(2-hydroxyethyl)-3-phenyl-N-[(1S)-1-phenylethyl]oxirane-2-carboxamide
CID 101954648
(2R,3S)-N-(2-hydroxyethyl)-3-phenyl-N-[(1S)-1-phenylethyl]oxirane-2-carboxamide
CID 101954654

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one?
The IUPAC name of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one (CID 102250857) is (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one.
What is the SMILES notation for (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one?
The canonical SMILES for (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](OCc2ccccc2)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one?
The InChIKey is HPVZQYVAWAICRW-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H41NO3Si/c1-28(2,3)33(4,5)32-25-18-12-13-19-26(31-22-24-16-10-7-11-17-24)27(30)29(21-25)20-23-14-8-6-9-15-23/h6-11,14-17,25-26H,12-13,18-22H2,1-5H3/t25-,26-/m1/s1.
What are the key properties of (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one?
(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one has a molecular weight of 467.73 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyazonan-2-one is sourced from PubChem (CID 102250857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).