[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate

C21H35N3O7SSi — CID 10983934

IUPAC[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate
SMILESCOc1ccc(C[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc1
InChIInChI=1S/C21H35N3O7SSi/c1-15(25)30-20(18(23-24-22)13-16-9-11-17(28-5)12-10-16)19(31-32(6,26)27)14-29-33(7,8)21(2,3)4/h9-12,18-20H,13-14H2,1-8H3/t18-,19-,20+/m1/s1
InChIKeyBIVDWFODIWEGNA-AQNXPRMDSA-N
MW501.68 g/mol
LogP4.21
Rot. Bonds12

About [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate

[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate (PubChem CID 10983934) has the molecular formula C21H35N3O7SSi and a molecular weight of 501.68 g/mol. Its IUPAC name is [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate
PubChem CID10983934
Molecular FormulaC21H35N3O7SSi
Molecular Weight501.68 g/mol
Exact Mass501.20
IUPAC Name[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate
SMILESCOc1ccc(C[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc1
InChIInChI=1S/C21H35N3O7SSi/c1-15(25)30-20(18(23-24-22)13-16-9-11-17(28-5)12-10-16)19(31-32(6,26)27)14-29-33(7,8)21(2,3)4/h9-12,18-20H,13-14H2,1-8H3/t18-,19-,20+/m1/s1
InChIKeyBIVDWFODIWEGNA-AQNXPRMDSA-N
XLogP4.21
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
CID 102160249
(1R,2R)-1-azido-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)propan-2-ol
CID 10664705
[(2R,3S)-3-azido-2-(1-ethoxyethoxy)-4-phenylbutoxy]-tert-butyl-dimethylsilane
CID 10883732
(2S,3S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-methoxyphenoxy)butan-2-ol
CID 90032368
[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate
CID 23241033
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(2-azido-3-phenylpropoxy)-tert-butyl-dimethylsilane
CID 151887503
[(2S)-2-azido-3-phenylpropoxy]-tert-butyl-dimethylsilane
CID 154709006
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate (CID 10983934) is [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate is COc1ccc(C[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc1.
What is the InChIKey of [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate?
The InChIKey is BIVDWFODIWEGNA-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H35N3O7SSi/c1-15(25)30-20(18(23-24-22)13-16-9-11-17(28-5)12-10-16)19(31-32(6,26)27)14-29-33(7,8)21(2,3)4/h9-12,18-20H,13-14H2,1-8H3/t18-,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate?
[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate has a molecular weight of 501.68 g/mol, XLogP of 4.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate is sourced from PubChem (CID 10983934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).