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

C17H30O4Si — CID 162414305

IUPACethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=O)CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C17H30O4Si/c1-8-20-16(19)15-12(2)14(10-9-13(15)11-18)21-22(6,7)17(3,4)5/h10-13,15H,8-9H2,1-7H3/t12-,13+,15-/m1/s1
InChIKeyCJDBAFIPQKAXQX-VNHYZAJKSA-N
MW326.51 g/mol
LogP3.93
Rot. Bonds5

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

ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate (PubChem CID 162414305) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate
PubChem CID162414305
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Nameethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=O)CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C17H30O4Si/c1-8-20-16(19)15-12(2)14(10-9-13(15)11-18)21-22(6,7)17(3,4)5/h10-13,15H,8-9H2,1-7H3/t12-,13+,15-/m1/s1
InChIKeyCJDBAFIPQKAXQX-VNHYZAJKSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate (CID 162414305) is ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1[C@H](C=O)CC=C(O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is CJDBAFIPQKAXQX-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-8-20-16(19)15-12(2)14(10-9-13(15)11-18)21-22(6,7)17(3,4)5/h10-13,15H,8-9H2,1-7H3/t12-,13+,15-/m1/s1.
What are the key properties of ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate?
ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 162414305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).