[(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane

C29H41N3O5Si — CID 11478250

IUPAC[(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C29H41N3O5Si/c1-7-18-34-26-24(21-33-19-22-14-10-8-11-15-22)36-28(37-38(5,6)29(2,3)4)25(31-32-30)27(26)35-20-23-16-12-9-13-17-23/h7-17,24-28H,1,18-21H2,2-6H3/t24-,25-,26-,27-,28+/m1/s1
InChIKeyUSDMLLBNQFQXKY-FXGKLIOSSA-N
MW539.75 g/mol
LogP6.79
Rot. Bonds13

About [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane

[(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11478250) has the molecular formula C29H41N3O5Si and a molecular weight of 539.75 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11478250
Molecular FormulaC29H41N3O5Si
Molecular Weight539.75 g/mol
Exact Mass539.28
IUPAC Name[(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C29H41N3O5Si/c1-7-18-34-26-24(21-33-19-22-14-10-8-11-15-22)36-28(37-38(5,6)29(2,3)4)25(31-32-30)27(26)35-20-23-16-12-9-13-17-23/h7-17,24-28H,1,18-21H2,2-6H3/t24-,25-,26-,27-,28+/m1/s1
InChIKeyUSDMLLBNQFQXKY-FXGKLIOSSA-N
XLogP6.79
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane (CID 11478250) is [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is USDMLLBNQFQXKY-FXGKLIOSSA-N. The full InChI is InChI=1S/C29H41N3O5Si/c1-7-18-34-26-24(21-33-19-22-14-10-8-11-15-22)36-28(37-38(5,6)29(2,3)4)25(31-32-30)27(26)35-20-23-16-12-9-13-17-23/h7-17,24-28H,1,18-21H2,2-6H3/t24-,25-,26-,27-,28+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 539.75 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11478250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).