(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol

C23H31N3O4SSi — CID 58678972

IUPAC(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)C1N=[N+]=[N-]
InChIInChI=1S/C23H31N3O4SSi/c1-23(2,3)32(16-11-7-5-8-12-16,17-13-9-6-10-14-17)29-15-18-20(27)21(28)19(25-26-24)22(30-18)31-4/h5-14,18-22,27-28H,15H2,1-4H3/t18?,19?,20-,21+,22-/m0/s1
InChIKeyAVRSHYONNQBFLD-ZHMMRPBMSA-N
MW473.67 g/mol
LogP3.05
Rot. Bonds7

About (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol

(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol (PubChem CID 58678972) has the molecular formula C23H31N3O4SSi and a molecular weight of 473.67 g/mol. Its IUPAC name is (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
PubChem CID58678972
Molecular FormulaC23H31N3O4SSi
Molecular Weight473.67 g/mol
Exact Mass473.18
IUPAC Name(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)C1N=[N+]=[N-]
InChIInChI=1S/C23H31N3O4SSi/c1-23(2,3)32(16-11-7-5-8-12-16,17-13-9-6-10-14-17)29-15-18-20(27)21(28)19(25-26-24)22(30-18)31-4/h5-14,18-22,27-28H,15H2,1-4H3/t18?,19?,20-,21+,22-/m0/s1
InChIKeyAVRSHYONNQBFLD-ZHMMRPBMSA-N
XLogP3.05
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
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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Related Compounds

(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
CID 138966129
(3R,4R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 57712811
(3R,4R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyloxan-4-ol
CID 58400077
(3R,4R,6S)-5-amino-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxan-4-ol
CID 58400098
[(3R,4R)-5-azido-3,4-dimethoxy-6-methyloxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 58678939
(3R,4R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-methylsulfanyloxan-3-ol
CID 58678941
(3S,4R,6S)-5-azido-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-6-methylsulfanyloxan-3-ol
CID 58678948
[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 58679003
[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate
CID 58679017
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
(3R,4R,5R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-6-methylsulfanyloxan-3-ol
CID 60038004
CID 60038009
CID 60038009

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol?
The IUPAC name of (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol (CID 58678972) is (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol.
What is the SMILES notation for (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol?
The canonical SMILES for (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)C1N=[N+]=[N-].
What is the InChIKey of (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol?
The InChIKey is AVRSHYONNQBFLD-ZHMMRPBMSA-N. The full InChI is InChI=1S/C23H31N3O4SSi/c1-23(2,3)32(16-11-7-5-8-12-16,17-13-9-6-10-14-17)29-15-18-20(27)21(28)19(25-26-24)22(30-18)31-4/h5-14,18-22,27-28H,15H2,1-4H3/t18?,19?,20-,21+,22-/m0/s1.
What are the key properties of (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol?
(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol has a molecular weight of 473.67 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol is sourced from PubChem (CID 58678972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).