[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane

C28H47NO6Si — CID 135013874

IUPAC[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCO[C@@H]1[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)N(Cc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H47NO6Si/c1-26(2,3)36(9,10)32-17-20-23(30-8)22(29(20)16-19-14-12-11-13-15-19)25-24(34-28(6,7)35-25)21-18-31-27(4,5)33-21/h11-15,20-25H,16-18H2,1-10H3/t20-,21+,22+,23-,24+,25+/m0/s1
InChIKeyUUUUNPFDAPKNRP-JSFAVJLPSA-N
MW521.77 g/mol
LogP4.95
Rot. Bonds8

About [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135013874) has the molecular formula C28H47NO6Si and a molecular weight of 521.77 g/mol. Its IUPAC name is [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135013874
Molecular FormulaC28H47NO6Si
Molecular Weight521.77 g/mol
Exact Mass521.32
IUPAC Name[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCO[C@@H]1[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)N(Cc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H47NO6Si/c1-26(2,3)36(9,10)32-17-20-23(30-8)22(29(20)16-19-14-12-11-13-15-19)25-24(34-28(6,7)35-25)21-18-31-27(4,5)33-21/h11-15,20-25H,16-18H2,1-10H3/t20-,21+,22+,23-,24+,25+/m0/s1
InChIKeyUUUUNPFDAPKNRP-JSFAVJLPSA-N
XLogP4.95
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.77
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1-phenyl-3-trimethylsilylprop-2-ynyl)hydroxylamine
CID 134883828
[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 135013431
[1-Benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013775
[(2R,3R,4S)-1-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013961
[(2R,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013962
[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135039715
[(2R,3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135039716

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 135013874) is [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane is CO[C@@H]1[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)N(Cc2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is UUUUNPFDAPKNRP-JSFAVJLPSA-N. The full InChI is InChI=1S/C28H47NO6Si/c1-26(2,3)36(9,10)32-17-20-23(30-8)22(29(20)16-19-14-12-11-13-15-19)25-24(34-28(6,7)35-25)21-18-31-27(4,5)33-21/h11-15,20-25H,16-18H2,1-10H3/t20-,21+,22+,23-,24+,25+/m0/s1.
What are the key properties of [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 521.77 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135013874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).