1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate

C18H30O6Si — CID 134979346

IUPAC1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@]1(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O6Si/c1-8-22-15(20)14-10-9-13(24-25(5,6)7)11-18(14,12-19)16(21)23-17(2,3)4/h9,12,14H,8,10-11H2,1-7H3/t14-,18+/m1/s1
InChIKeyQHAOFNNKPOGUDT-KDOFPFPSSA-N
MW370.52 g/mol
LogP3.22
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate (PubChem CID 134979346) has the molecular formula C18H30O6Si and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
PubChem CID134979346
Molecular FormulaC18H30O6Si
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@]1(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O6Si/c1-8-22-15(20)14-10-9-13(24-25(5,6)7)11-18(14,12-19)16(21)23-17(2,3)4/h9,12,14H,8,10-11H2,1-7H3/t14-,18+/m1/s1
InChIKeyQHAOFNNKPOGUDT-KDOFPFPSSA-N
XLogP3.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate (CID 134979346) is 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[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 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QHAOFNNKPOGUDT-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H30O6Si/c1-8-22-15(20)14-10-9-13(24-25(5,6)7)11-18(14,12-19)16(21)23-17(2,3)4/h9,12,14H,8,10-11H2,1-7H3/t14-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 370.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (1R,2S)-1-formyl-5-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 134979346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).