[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane

C31H47N3O4SSi — CID 89468072

IUPAC[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
SMILESCCCCOC1[C@H](OCCCC)C(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@@H](SC)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C31H47N3O4SSi/c1-6-8-22-36-28-26(38-30(39-5)27(33-34-32)29(28)37-23-9-7-2)20-21-31(3,4)40(35,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-30,35H,6-9,20-23H2,1-5H3/t26?,27-,28+,29?,30-/m0/s1
InChIKeyWVBXVNROEKQTMB-OEJXXSPASA-N
MW585.89 g/mol
LogP6.44
Rot. Bonds16

About [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane

[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane (PubChem CID 89468072) has the molecular formula C31H47N3O4SSi and a molecular weight of 585.89 g/mol. Its IUPAC name is [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane.

Molecular Properties

Compound Name[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
PubChem CID89468072
Molecular FormulaC31H47N3O4SSi
Molecular Weight585.89 g/mol
Exact Mass585.31
IUPAC Name[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
SMILESCCCCOC1[C@H](OCCCC)C(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@@H](SC)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C31H47N3O4SSi/c1-6-8-22-36-28-26(38-30(39-5)27(33-34-32)29(28)37-23-9-7-2)20-21-31(3,4)40(35,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-30,35H,6-9,20-23H2,1-5H3/t26?,27-,28+,29?,30-/m0/s1
InChIKeyWVBXVNROEKQTMB-OEJXXSPASA-N
XLogP6.44
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.89
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
The IUPAC name of [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane (CID 89468072) is [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane.
What is the SMILES notation for [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
The canonical SMILES for [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane is CCCCOC1[C@H](OCCCC)C(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@@H](SC)[C@H]1N=[N+]=[N-].
What is the InChIKey of [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
The InChIKey is WVBXVNROEKQTMB-OEJXXSPASA-N. The full InChI is InChI=1S/C31H47N3O4SSi/c1-6-8-22-36-28-26(38-30(39-5)27(33-34-32)29(28)37-23-9-7-2)20-21-31(3,4)40(35,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-30,35H,6-9,20-23H2,1-5H3/t26?,27-,28+,29?,30-/m0/s1.
What are the key properties of [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane?
[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane has a molecular weight of 585.89 g/mol, XLogP of 6.44, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane is sourced from PubChem (CID 89468072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).