[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate

C28H37N3O6SSi — CID 58679017

IUPAC[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](N=[N+]=[N-])C1OC(=O)CCC(C)=O
InChIInChI=1S/C28H37N3O6SSi/c1-19(32)16-17-23(33)37-26-24(30-31-29)25(34)22(36-27(26)38-5)18-35-39(28(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-27,34H,16-18H2,1-5H3/t22?,24-,25-,26?,27-/m0/s1
InChIKeyPLLQINNMOHNISD-DRDSAKHUSA-N
MW571.77 g/mol
LogP3.97
Rot. Bonds11

About [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate

[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate (PubChem CID 58679017) has the molecular formula C28H37N3O6SSi and a molecular weight of 571.77 g/mol. Its IUPAC name is [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate
PubChem CID58679017
Molecular FormulaC28H37N3O6SSi
Molecular Weight571.77 g/mol
Exact Mass571.22
IUPAC Name[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](N=[N+]=[N-])C1OC(=O)CCC(C)=O
InChIInChI=1S/C28H37N3O6SSi/c1-19(32)16-17-23(33)37-26-24(30-31-29)25(34)22(36-27(26)38-5)18-35-39(28(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-27,34H,16-18H2,1-5H3/t22?,24-,25-,26?,27-/m0/s1
InChIKeyPLLQINNMOHNISD-DRDSAKHUSA-N
XLogP3.97
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(3S,4R,6S)-5-azido-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-6-methylsulfanyloxan-3-ol
CID 58678948
(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
CID 58678972
(3S,4R,5S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
CID 71200618
(3S,5R,6S)-5-azido-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-6-methylsulfanyloxan-3-ol
CID 89513283
(3S,5R,6S)-4-azido-5-butoxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxan-3-ol
CID 89671882
(3S,4S,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylperoxy-6-methylsulfanyloxan-3-ol
CID 91254431
(3S,4S,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,5-diol
CID 91468153
(3S,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
CID 173486863
[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methoxyoxan-4-yl] 4-oxopentanoate
CID 10875362
[(2R,3S,4R,5R,6S)-4-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-octylsulfanyloxan-3-yl] 2-methylpropanoate
CID 45140114
[(2S,3S,4S,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
CID 71763862
[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-prop-2-enoxyoxan-4-yl] 4-oxopentanoate
CID 101273596

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate (CID 58679017) is [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](N=[N+]=[N-])C1OC(=O)CCC(C)=O.
What is the InChIKey of [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate?
The InChIKey is PLLQINNMOHNISD-DRDSAKHUSA-N. The full InChI is InChI=1S/C28H37N3O6SSi/c1-19(32)16-17-23(33)37-26-24(30-31-29)25(34)22(36-27(26)38-5)18-35-39(28(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,22,24-27,34H,16-18H2,1-5H3/t22?,24-,25-,26?,27-/m0/s1.
What are the key properties of [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate?
[(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate has a molecular weight of 571.77 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methylsulfanyloxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 58679017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).