(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol

C23H39N3O4Si — CID 58537629

IUPAC(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol
SMILESCC(C)[Si](O[C@@H]1OC(COCc2ccccc2)[C@H](N=[N+]=[N-])[C@H](C)C1O)(C(C)C)C(C)C
InChIInChI=1S/C23H39N3O4Si/c1-15(2)31(16(3)4,17(5)6)30-23-22(27)18(7)21(25-26-24)20(29-23)14-28-13-19-11-9-8-10-12-19/h8-12,15-18,20-23,27H,13-14H2,1-7H3/t18-,20?,21+,22?,23-/m0/s1
InChIKeyYZPXUWAGBYKASA-XXZAMGIKSA-N
MW449.67 g/mol
LogP5.80
Rot. Bonds10

About (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol

(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol (PubChem CID 58537629) has the molecular formula C23H39N3O4Si and a molecular weight of 449.67 g/mol. Its IUPAC name is (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol.

Molecular Properties

Compound Name(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol
PubChem CID58537629
Molecular FormulaC23H39N3O4Si
Molecular Weight449.67 g/mol
Exact Mass449.27
IUPAC Name(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol
SMILESCC(C)[Si](O[C@@H]1OC(COCc2ccccc2)[C@H](N=[N+]=[N-])[C@H](C)C1O)(C(C)C)C(C)C
InChIInChI=1S/C23H39N3O4Si/c1-15(2)31(16(3)4,17(5)6)30-23-22(27)18(7)21(25-26-24)20(29-23)14-28-13-19-11-9-8-10-12-19/h8-12,15-18,20-23,27H,13-14H2,1-7H3/t18-,20?,21+,22?,23-/m0/s1
InChIKeyYZPXUWAGBYKASA-XXZAMGIKSA-N
XLogP5.80
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol?
The IUPAC name of (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol (CID 58537629) is (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol.
What is the SMILES notation for (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol?
The canonical SMILES for (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol is CC(C)[Si](O[C@@H]1OC(COCc2ccccc2)[C@H](N=[N+]=[N-])[C@H](C)C1O)(C(C)C)C(C)C.
What is the InChIKey of (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol?
The InChIKey is YZPXUWAGBYKASA-XXZAMGIKSA-N. The full InChI is InChI=1S/C23H39N3O4Si/c1-15(2)31(16(3)4,17(5)6)30-23-22(27)18(7)21(25-26-24)20(29-23)14-28-13-19-11-9-8-10-12-19/h8-12,15-18,20-23,27H,13-14H2,1-7H3/t18-,20?,21+,22?,23-/m0/s1.
What are the key properties of (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol?
(2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol has a molecular weight of 449.67 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-azido-4-methyl-6-(phenylmethoxymethyl)-2-tri(propan-2-yl)silyloxyoxan-3-ol is sourced from PubChem (CID 58537629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).