tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate

C18H32O5Si — CID 59002621

IUPACtert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H32O5Si/c1-17(2,3)23-16(20)22-14-9-10-15(19)13(11-14)12-21-24(7,8)18(4,5)6/h9-10,13-14H,11-12H2,1-8H3/t13-,14-/m1/s1
InChIKeyOXYOWQJEBSBPMV-ZIAGYGMSSA-N
MW356.54 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate

tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate (PubChem CID 59002621) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate
PubChem CID59002621
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Nametert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H32O5Si/c1-17(2,3)23-16(20)22-14-9-10-15(19)13(11-14)12-21-24(7,8)18(4,5)6/h9-10,13-14H,11-12H2,1-8H3/t13-,14-/m1/s1
InChIKeyOXYOWQJEBSBPMV-ZIAGYGMSSA-N
XLogP4.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate (CID 59002621) is tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate is CC(C)(C)OC(=O)O[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate?
The InChIKey is OXYOWQJEBSBPMV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-17(2,3)23-16(20)22-14-9-10-15(19)13(11-14)12-21-24(7,8)18(4,5)6/h9-10,13-14H,11-12H2,1-8H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate?
tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate has a molecular weight of 356.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 59002621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).