[(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane

C31H39N3O4SSi — CID 11813871

IUPAC[(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane
SMILESCC1(C)OC[C@@H](N=[N+]=[N-])[C@@H](C[C@@H](CS(=O)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H39N3O4SSi/c1-30(2,3)40(26-17-11-7-12-18-26,27-19-13-8-14-20-27)38-24(23-39(35)25-15-9-6-10-16-25)21-29-28(33-34-32)22-36-31(4,5)37-29/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28+,29+,39?/m0/s1
InChIKeyJGOLKUDMOXOHLD-KOQBGLLCSA-N
MW577.82 g/mol
LogP5.96
Rot. Bonds10

About [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane

[(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 11813871) has the molecular formula C31H39N3O4SSi and a molecular weight of 577.82 g/mol. Its IUPAC name is [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID11813871
Molecular FormulaC31H39N3O4SSi
Molecular Weight577.82 g/mol
Exact Mass577.24
IUPAC Name[(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane
SMILESCC1(C)OC[C@@H](N=[N+]=[N-])[C@@H](C[C@@H](CS(=O)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H39N3O4SSi/c1-30(2,3)40(26-17-11-7-12-18-26,27-19-13-8-14-20-27)38-24(23-39(35)25-15-9-6-10-16-25)21-29-28(33-34-32)22-36-31(4,5)37-29/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28+,29+,39?/m0/s1
InChIKeyJGOLKUDMOXOHLD-KOQBGLLCSA-N
XLogP5.96
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 55.96
H-Bond Donors ≤ 50
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)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane (CID 11813871) is [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane is CC1(C)OC[C@@H](N=[N+]=[N-])[C@@H](C[C@@H](CS(=O)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is JGOLKUDMOXOHLD-KOQBGLLCSA-N. The full InChI is InChI=1S/C31H39N3O4SSi/c1-30(2,3)40(26-17-11-7-12-18-26,27-19-13-8-14-20-27)38-24(23-39(35)25-15-9-6-10-16-25)21-29-28(33-34-32)22-36-31(4,5)37-29/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28+,29+,39?/m0/s1.
What are the key properties of [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane?
[(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 577.82 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4R,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]-3-(benzenesulfinyl)propan-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 11813871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).