ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate

C27H33FO3Si — CID 91354669

IUPACethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate
SMILESC=C1[C@@H](F)CC(=CC(=O)OCC)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H33FO3Si/c1-6-30-26(29)19-21-17-24(28)20(2)25(18-21)31-32(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,24-25H,2,6,17-18H2,1,3-5H3/t24-,25+/m0/s1
InChIKeyFUJVHPFJTTZJEK-LOSJGSFVSA-N
MW452.64 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate

ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate (PubChem CID 91354669) has the molecular formula C27H33FO3Si and a molecular weight of 452.64 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate
PubChem CID91354669
Molecular FormulaC27H33FO3Si
Molecular Weight452.64 g/mol
Exact Mass452.22
IUPAC Nameethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate
SMILESC=C1[C@@H](F)CC(=CC(=O)OCC)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H33FO3Si/c1-6-30-26(29)19-21-17-24(28)20(2)25(18-21)31-32(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,24-25H,2,6,17-18H2,1,3-5H3/t24-,25+/m0/s1
InChIKeyFUJVHPFJTTZJEK-LOSJGSFVSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate 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 ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate?
The IUPAC name of ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate (CID 91354669) is ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate is C=C1[C@@H](F)CC(=CC(=O)OCC)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate?
The InChIKey is FUJVHPFJTTZJEK-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H33FO3Si/c1-6-30-26(29)19-21-17-24(28)20(2)25(18-21)31-32(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,24-25H,2,6,17-18H2,1,3-5H3/t24-,25+/m0/s1.
What are the key properties of ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate?
ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate has a molecular weight of 452.64 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-4-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 91354669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).