[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate

C28H35N3O8Si — CID 89172694

IUPAC[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H35N3O8Si/c1-18(32)35-17-23-25(36-19(2)33)26(37-20(3)34)24(30-31-29)27(38-23)39-40(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17H2,1-6H3/t23?,24?,25-,26-,27+/m1/s1
InChIKeyREQJSYJKDHKNCZ-MYWVDXEWSA-N
MW569.69 g/mol
LogP3.39
Rot. Bonds9

About [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate

[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate (PubChem CID 89172694) has the molecular formula C28H35N3O8Si and a molecular weight of 569.69 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
PubChem CID89172694
Molecular FormulaC28H35N3O8Si
Molecular Weight569.69 g/mol
Exact Mass569.22
IUPAC Name[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H35N3O8Si/c1-18(32)35-17-23-25(36-19(2)33)26(37-20(3)34)24(30-31-29)27(38-23)39-40(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17H2,1-6H3/t23?,24?,25-,26-,27+/m1/s1
InChIKeyREQJSYJKDHKNCZ-MYWVDXEWSA-N
XLogP3.39
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate (CID 89172694) is [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is REQJSYJKDHKNCZ-MYWVDXEWSA-N. The full InChI is InChI=1S/C28H35N3O8Si/c1-18(32)35-17-23-25(36-19(2)33)26(37-20(3)34)24(30-31-29)27(38-23)39-40(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27H,17H2,1-6H3/t23?,24?,25-,26-,27+/m1/s1.
What are the key properties of [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate?
[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 569.69 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 89172694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).