[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane

C21H39N3O4SSi3 — CID 71482199

IUPAC[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C21H39N3O4SSi3/c1-30(2,3)26-18-17(15-23-24-22)25-21(29-16-13-11-10-12-14-16)20(28-32(7,8)9)19(18)27-31(4,5)6/h10-14,17-21H,15H2,1-9H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeyDGNWRBBCLDJPIN-IFLJBQAJSA-N
MW513.89 g/mol
LogP6.47
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane

[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane (PubChem CID 71482199) has the molecular formula C21H39N3O4SSi3 and a molecular weight of 513.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
PubChem CID71482199
Molecular FormulaC21H39N3O4SSi3
Molecular Weight513.89 g/mol
Exact Mass513.20
IUPAC Name[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C21H39N3O4SSi3/c1-30(2,3)26-18-17(15-23-24-22)25-21(29-16-13-11-10-12-14-16)20(28-32(7,8)9)19(18)27-31(4,5)6/h10-14,17-21H,15H2,1-9H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeyDGNWRBBCLDJPIN-IFLJBQAJSA-N
XLogP6.47
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.89
LogP ≤ 56.47
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
The IUPAC name of [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane (CID 71482199) is [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane is C[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
The InChIKey is DGNWRBBCLDJPIN-IFLJBQAJSA-N. The full InChI is InChI=1S/C21H39N3O4SSi3/c1-30(2,3)26-18-17(15-23-24-22)25-21(29-16-13-11-10-12-14-16)20(28-32(7,8)9)19(18)27-31(4,5)6/h10-14,17-21H,15H2,1-9H3/t17-,18+,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
[(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane has a molecular weight of 513.89 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-2-(azidomethyl)-6-phenylsulfanyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 71482199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).