2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate

C17H28O6Si — CID 134979665

IUPAC2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C)(C)C)=CC[C@@]1(C=O)C(=O)OC(C)C
InChIInChI=1S/C17H28O6Si/c1-7-21-15(19)14-10-13(23-24(4,5)6)8-9-17(14,11-18)16(20)22-12(2)3/h8,11-12,14H,7,9-10H2,1-6H3/t14-,17+/m1/s1
InChIKeyWTIDDVVSINJKEV-PBHICJAKSA-N
MW356.49 g/mol
LogP2.83
Rot. Bonds7

About 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate

2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate (PubChem CID 134979665) has the molecular formula C17H28O6Si and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
PubChem CID134979665
Molecular FormulaC17H28O6Si
Molecular Weight356.49 g/mol
Exact Mass356.17
IUPAC Name2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C)(C)C)=CC[C@@]1(C=O)C(=O)OC(C)C
InChIInChI=1S/C17H28O6Si/c1-7-21-15(19)14-10-13(23-24(4,5)6)8-9-17(14,11-18)16(20)22-12(2)3/h8,11-12,14H,7,9-10H2,1-6H3/t14-,17+/m1/s1
InChIKeyWTIDDVVSINJKEV-PBHICJAKSA-N
XLogP2.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.83
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'}

Analyze 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate (CID 134979665) is 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1CC(O[Si](C)(C)C)=CC[C@@]1(C=O)C(=O)OC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is WTIDDVVSINJKEV-PBHICJAKSA-N. The full InChI is InChI=1S/C17H28O6Si/c1-7-21-15(19)14-10-13(23-24(4,5)6)8-9-17(14,11-18)16(20)22-12(2)3/h8,11-12,14H,7,9-10H2,1-6H3/t14-,17+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate?
2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-propan-2-yl (1R,2S)-1-formyl-4-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 134979665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).