[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

C21H39NO5Si2 — CID 11744036

IUPAC[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@]1(C#N)C[C@@H](O[Si](C)(C)C(C)(C)C)C2OC2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39NO5Si2/c1-14(23)25-21(13-22)12-15(26-28(8,9)19(2,3)4)16-17(24-16)18(21)27-29(10,11)20(5,6)7/h15-18H,12H2,1-11H3/t15-,16?,17?,18-,21+/m1/s1
InChIKeyVYXXLZCCAKRNKW-PERYLBAUSA-N
MW441.72 g/mol
LogP4.76
Rot. Bonds5

About [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 11744036) has the molecular formula C21H39NO5Si2 and a molecular weight of 441.72 g/mol. Its IUPAC name is [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID11744036
Molecular FormulaC21H39NO5Si2
Molecular Weight441.72 g/mol
Exact Mass441.24
IUPAC Name[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@]1(C#N)C[C@@H](O[Si](C)(C)C(C)(C)C)C2OC2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39NO5Si2/c1-14(23)25-21(13-22)12-15(26-28(8,9)19(2,3)4)16-17(24-16)18(21)27-29(10,11)20(5,6)7/h15-18H,12H2,1-11H3/t15-,16?,17?,18-,21+/m1/s1
InChIKeyVYXXLZCCAKRNKW-PERYLBAUSA-N
XLogP4.76
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
CID 177473413
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589
(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile
CID 71613479
1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 10765587
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
[(2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enyloxolan-2-yl] acetate
CID 101029047
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 134893695
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 11744036) is [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)O[C@]1(C#N)C[C@@H](O[Si](C)(C)C(C)(C)C)C2OC2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The InChIKey is VYXXLZCCAKRNKW-PERYLBAUSA-N. The full InChI is InChI=1S/C21H39NO5Si2/c1-14(23)25-21(13-22)12-15(26-28(8,9)19(2,3)4)16-17(24-16)18(21)27-29(10,11)20(5,6)7/h15-18H,12H2,1-11H3/t15-,16?,17?,18-,21+/m1/s1.
What are the key properties of [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 441.72 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 11744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).