methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate

C22H42N2O6Si2 — CID 102142360

IUPACmethyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate
SMILESC=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C22H42N2O6Si2/c1-13-14-28-16(15-29-31(9,10)21(2,3)4)19(30-32(11,12)22(5,6)7)18(25)17(24-23)20(26)27-8/h13,16,19H,1,14-15H2,2-12H3/t16-,19+/m1/s1
InChIKeyPKNBEPFMFRARJD-APWZRJJASA-N
MW486.76 g/mol
LogP4.38
Rot. Bonds12

About methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate

methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate (PubChem CID 102142360) has the molecular formula C22H42N2O6Si2 and a molecular weight of 486.76 g/mol. Its IUPAC name is methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate.

Molecular Properties

Compound Namemethyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate
PubChem CID102142360
Molecular FormulaC22H42N2O6Si2
Molecular Weight486.76 g/mol
Exact Mass486.26
IUPAC Namemethyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate
SMILESC=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C22H42N2O6Si2/c1-13-14-28-16(15-29-31(9,10)21(2,3)4)19(30-32(11,12)22(5,6)7)18(25)17(24-23)20(26)27-8/h13,16,19H,1,14-15H2,2-12H3/t16-,19+/m1/s1
InChIKeyPKNBEPFMFRARJD-APWZRJJASA-N
XLogP4.38
TPSA107.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.76
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate?
The IUPAC name of methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate (CID 102142360) is methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate.
What is the SMILES notation for methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate?
The canonical SMILES for methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate is C=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate?
The InChIKey is PKNBEPFMFRARJD-APWZRJJASA-N. The full InChI is InChI=1S/C22H42N2O6Si2/c1-13-14-28-16(15-29-31(9,10)21(2,3)4)19(30-32(11,12)22(5,6)7)18(25)17(24-23)20(26)27-8/h13,16,19H,1,14-15H2,2-12H3/t16-,19+/m1/s1.
What are the key properties of methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate?
methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate has a molecular weight of 486.76 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-diazo-3-oxo-5-prop-2-enoxyhexanoate is sourced from PubChem (CID 102142360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).