methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate

C21H32O4SeSi — CID 10895713

IUPACmethyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2C([Se]c3ccccc3)O[C@H]1C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O4SeSi/c1-21(2,3)27(5,6)25-17-13-16-15(12-18(22)23-4)19(17)20(24-16)26-14-10-8-7-9-11-14/h7-11,15-17,19-20H,12-13H2,1-6H3/t15-,16-,17+,19-,20?/m0/s1
InChIKeyXZEVYVXUMDVWET-BLAHECNWSA-N
MW455.53 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate

methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate (PubChem CID 10895713) has the molecular formula C21H32O4SeSi and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate
PubChem CID10895713
Molecular FormulaC21H32O4SeSi
Molecular Weight455.53 g/mol
Exact Mass456.12
IUPAC Namemethyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2C([Se]c3ccccc3)O[C@H]1C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O4SeSi/c1-21(2,3)27(5,6)25-17-13-16-15(12-18(22)23-4)19(17)20(24-16)26-14-10-8-7-9-11-14/h7-11,15-17,19-20H,12-13H2,1-6H3/t15-,16-,17+,19-,20?/m0/s1
InChIKeyXZEVYVXUMDVWET-BLAHECNWSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enylcyclopentyl]acetate
CID 134900951
(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 156722617
(3aR,4S,5S,6aS)-4-((tert-butyldiphenylsilyloxy)methyl)-5-fluorohexahydro-2H-cyclopenta[b]furan-2-one
CID 12073620
4-[[Tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18769182
(3aR,4R,5S,6aS)-4-[(t-Butyldiphenylsiloxy)methyl]-5-fluorohexahydro-2H-cyclopenta[b]furan-2-one
CID 22951117
methyl 2-[(1S,2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentyl]acetate
CID 18652279
methyl 2-[(1R,2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 10885702
dimethyl 2-[(1S,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
CID 11090588
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12114444
(3aR,4S,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12114445
(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134849711
(3aR,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,5-dione
CID 134878229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate (CID 10895713) is methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate is COC(=O)C[C@@H]1[C@@H]2C([Se]c3ccccc3)O[C@H]1C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate?
The InChIKey is XZEVYVXUMDVWET-BLAHECNWSA-N. The full InChI is InChI=1S/C21H32O4SeSi/c1-21(2,3)27(5,6)25-17-13-16-15(12-18(22)23-4)19(17)20(24-16)26-14-10-8-7-9-11-14/h7-11,15-17,19-20H,12-13H2,1-6H3/t15-,16-,17+,19-,20?/m0/s1.
What are the key properties of methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate?
methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate has a molecular weight of 455.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]acetate is sourced from PubChem (CID 10895713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).