(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol

C24H33N3O3Si — CID 91172770

IUPAC(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol
SMILESCCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O
InChIInChI=1S/C24H33N3O3Si/c1-6-20-22(28)17(2)21(26-27-25)23(29-20)30-31(24(3,4)5,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-17,20-23,28H,6H2,1-5H3/t17-,20?,21?,22+,23+/m1/s1
InChIKeyRBUYYFGETACKOP-RPFHPVAYSA-N
MW439.63 g/mol
LogP4.37
Rot. Bonds6

About (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol

(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol (PubChem CID 91172770) has the molecular formula C24H33N3O3Si and a molecular weight of 439.63 g/mol. Its IUPAC name is (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol.

Molecular Properties

Compound Name(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol
PubChem CID91172770
Molecular FormulaC24H33N3O3Si
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol
SMILESCCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O
InChIInChI=1S/C24H33N3O3Si/c1-6-20-22(28)17(2)21(26-27-25)23(29-20)30-31(24(3,4)5,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-17,20-23,28H,6H2,1-5H3/t17-,20?,21?,22+,23+/m1/s1
InChIKeyRBUYYFGETACKOP-RPFHPVAYSA-N
XLogP4.37
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol?
The IUPAC name of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol (CID 91172770) is (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol.
What is the SMILES notation for (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol?
The canonical SMILES for (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol is CCC1O[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol?
The InChIKey is RBUYYFGETACKOP-RPFHPVAYSA-N. The full InChI is InChI=1S/C24H33N3O3Si/c1-6-20-22(28)17(2)21(26-27-25)23(29-20)30-31(24(3,4)5,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-17,20-23,28H,6H2,1-5H3/t17-,20?,21?,22+,23+/m1/s1.
What are the key properties of (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol?
(3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol has a molecular weight of 439.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-4-methyloxan-3-ol is sourced from PubChem (CID 91172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).