tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C16H28O4Si — CID 134980145

IUPACtert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESC[C@H]1CC=C(O[Si](C)(C)C)C[C@@]1(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-12-8-9-13(20-21(5,6)7)10-16(12,11-17)14(18)19-15(2,3)4/h9,11-12H,8,10H2,1-7H3/t12-,16-/m0/s1
InChIKeyMQFXPTKPIUYFGF-LRDDRELGSA-N
MW312.48 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate

tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 134980145) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID134980145
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Nametert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESC[C@H]1CC=C(O[Si](C)(C)C)C[C@@]1(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-12-8-9-13(20-21(5,6)7)10-16(12,11-17)14(18)19-15(2,3)4/h9,11-12H,8,10H2,1-7H3/t12-,16-/m0/s1
InChIKeyMQFXPTKPIUYFGF-LRDDRELGSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 134980145) is tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate is C[C@H]1CC=C(O[Si](C)(C)C)C[C@@]1(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is MQFXPTKPIUYFGF-LRDDRELGSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-12-8-9-13(20-21(5,6)7)10-16(12,11-17)14(18)19-15(2,3)4/h9,11-12H,8,10H2,1-7H3/t12-,16-/m0/s1.
What are the key properties of tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 312.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-1-formyl-6-methyl-3-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).