2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate

C16H28O5Si — CID 134903380

IUPAC2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5Si/c1-16(2,3)20-15(18)13-10-11(21-22(5,6)7)8-9-12(13)14(17)19-4/h8,12-13H,9-10H2,1-7H3/t12-,13-/m0/s1
InChIKeyPNJKUNWUULVDJB-STQMWFEESA-N
MW328.48 g/mol
LogP3.26
Rot. Bonds4

About 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate (PubChem CID 134903380) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
PubChem CID134903380
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5Si/c1-16(2,3)20-15(18)13-10-11(21-22(5,6)7)8-9-12(13)14(17)19-4/h8,12-13H,9-10H2,1-7H3/t12-,13-/m0/s1
InChIKeyPNJKUNWUULVDJB-STQMWFEESA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.26
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 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate (CID 134903380) is 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1CC=C(O[Si](C)(C)C)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is PNJKUNWUULVDJB-STQMWFEESA-N. The full InChI is InChI=1S/C16H28O5Si/c1-16(2,3)20-15(18)13-10-11(21-22(5,6)7)8-9-12(13)14(17)19-4/h8,12-13H,9-10H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 328.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1S,2S)-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 134903380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).