(4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one

C22H27N3O4Si — CID 10717289

IUPAC(4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1OC(=O)C[C@H](O)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O4Si/c1-22(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-15-19-21(24-25-23)18(26)14-20(27)29-19/h4-13,18-19,21,26H,14-15H2,1-3H3/t18-,19-,21+/m0/s1
InChIKeyCXVQJKVKLNFPTO-IRFCIJBXSA-N
MW425.56 g/mol
LogP2.92
Rot. Bonds6

About (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one

(4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one (PubChem CID 10717289) has the molecular formula C22H27N3O4Si and a molecular weight of 425.56 g/mol. Its IUPAC name is (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
PubChem CID10717289
Molecular FormulaC22H27N3O4Si
Molecular Weight425.56 g/mol
Exact Mass425.18
IUPAC Name(4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1OC(=O)C[C@H](O)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O4Si/c1-22(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-15-19-21(24-25-23)18(26)14-20(27)29-19/h4-13,18-19,21,26H,14-15H2,1-3H3/t18-,19-,21+/m0/s1
InChIKeyCXVQJKVKLNFPTO-IRFCIJBXSA-N
XLogP2.92
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.92
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 (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one (CID 10717289) is (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one is CC(C)(C)[Si](OC[C@@H]1OC(=O)C[C@H](O)[C@H]1N=[N+]=[N-])(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one?
The InChIKey is CXVQJKVKLNFPTO-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H27N3O4Si/c1-22(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-15-19-21(24-25-23)18(26)14-20(27)29-19/h4-13,18-19,21,26H,14-15H2,1-3H3/t18-,19-,21+/m0/s1.
What are the key properties of (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one?
(4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one has a molecular weight of 425.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 10717289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).