methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate

C17H33NO3Si — CID 10544219

IUPACmethyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N(C)C
InChIInChI=1S/C17H33NO3Si/c1-12-10-13(21-22(8,9)17(2,3)4)11-14(18(5)6)15(12)16(19)20-7/h11-12,14-15H,10H2,1-9H3/t12-,14+,15+/m1/s1
InChIKeyDSCLVOLCFSIEDF-SNPRPXQTSA-N
MW327.54 g/mol
LogP3.65
Rot. Bonds4

About methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate

methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 10544219) has the molecular formula C17H33NO3Si and a molecular weight of 327.54 g/mol. Its IUPAC name is methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID10544219
Molecular FormulaC17H33NO3Si
Molecular Weight327.54 g/mol
Exact Mass327.22
IUPAC Namemethyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N(C)C
InChIInChI=1S/C17H33NO3Si/c1-12-10-13(21-22(8,9)17(2,3)4)11-14(18(5)6)15(12)16(19)20-7/h11-12,14-15H,10H2,1-9H3/t12-,14+,15+/m1/s1
InChIKeyDSCLVOLCFSIEDF-SNPRPXQTSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate (CID 10544219) is methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1N(C)C.
What is the InChIKey of methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is DSCLVOLCFSIEDF-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H33NO3Si/c1-12-10-13(21-22(8,9)17(2,3)4)11-14(18(5)6)15(12)16(19)20-7/h11-12,14-15H,10H2,1-9H3/t12-,14+,15+/m1/s1.
What are the key properties of methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate?
methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 327.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethylamino)-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10544219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).