[(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate

C36H48O6Si — CID 68720205

IUPAC[(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C36H48O6Si/c1-29(37)42-34(28-38-25-30-17-10-7-11-18-30)35(40-27-32-21-14-9-15-22-32)33(39-26-31-19-12-8-13-20-31)23-16-24-41-43(5,6)36(2,3)4/h7-23,33-35H,24-28H2,1-6H3/b23-16+/t33-,34+,35-/m1/s1
InChIKeyRMBIRCBILDSPRV-ATDQYEGFSA-N
MW604.86 g/mol
LogP7.88
Rot. Bonds17

About [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate

[(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate (PubChem CID 68720205) has the molecular formula C36H48O6Si and a molecular weight of 604.86 g/mol. Its IUPAC name is [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate
PubChem CID68720205
Molecular FormulaC36H48O6Si
Molecular Weight604.86 g/mol
Exact Mass604.32
IUPAC Name[(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C36H48O6Si/c1-29(37)42-34(28-38-25-30-17-10-7-11-18-30)35(40-27-32-21-14-9-15-22-32)33(39-26-31-19-12-8-13-20-31)23-16-24-41-43(5,6)36(2,3)4/h7-23,33-35H,24-28H2,1-6H3/b23-16+/t33-,34+,35-/m1/s1
InChIKeyRMBIRCBILDSPRV-ATDQYEGFSA-N
XLogP7.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] 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 [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate?
The IUPAC name of [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate (CID 68720205) is [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate.
What is the SMILES notation for [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate?
The canonical SMILES for [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate is CC(=O)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate?
The InChIKey is RMBIRCBILDSPRV-ATDQYEGFSA-N. The full InChI is InChI=1S/C36H48O6Si/c1-29(37)42-34(28-38-25-30-17-10-7-11-18-30)35(40-27-32-21-14-9-15-22-32)33(39-26-31-19-12-8-13-20-31)23-16-24-41-43(5,6)36(2,3)4/h7-23,33-35H,24-28H2,1-6H3/b23-16+/t33-,34+,35-/m1/s1.
What are the key properties of [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate?
[(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate has a molecular weight of 604.86 g/mol, XLogP of 7.88, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hept-5-en-2-yl] acetate is sourced from PubChem (CID 68720205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).