[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate

C24H36O4Si — CID 23229348

IUPAC[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]([Si](C)(C)c2ccccc2)[C@]23CCCC[C@]2(C1)OC(C)(C)OC3
InChIInChI=1S/C24H36O4Si/c1-18(25)27-19-15-21(29(4,5)20-11-7-6-8-12-20)23-13-9-10-14-24(23,16-19)28-22(2,3)26-17-23/h6-8,11-12,19,21H,9-10,13-17H2,1-5H3/t19-,21+,23+,24+/m0/s1
InChIKeyVSCAUEOQHDHSMH-IVGWJTKZSA-N
MW416.63 g/mol
LogP4.78
Rot. Bonds3

About [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate

[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate (PubChem CID 23229348) has the molecular formula C24H36O4Si and a molecular weight of 416.63 g/mol. Its IUPAC name is [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate
PubChem CID23229348
Molecular FormulaC24H36O4Si
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]([Si](C)(C)c2ccccc2)[C@]23CCCC[C@]2(C1)OC(C)(C)OC3
InChIInChI=1S/C24H36O4Si/c1-18(25)27-19-15-21(29(4,5)20-11-7-6-8-12-20)23-13-9-10-14-24(23,16-19)28-22(2,3)26-17-23/h6-8,11-12,19,21H,9-10,13-17H2,1-5H3/t19-,21+,23+,24+/m0/s1
InChIKeyVSCAUEOQHDHSMH-IVGWJTKZSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-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 [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate?
The IUPAC name of [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate (CID 23229348) is [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate.
What is the SMILES notation for [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate?
The canonical SMILES for [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate is CC(=O)O[C@H]1C[C@@H]([Si](C)(C)c2ccccc2)[C@]23CCCC[C@]2(C1)OC(C)(C)OC3.
What is the InChIKey of [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate?
The InChIKey is VSCAUEOQHDHSMH-IVGWJTKZSA-N. The full InChI is InChI=1S/C24H36O4Si/c1-18(25)27-19-15-21(29(4,5)20-11-7-6-8-12-20)23-13-9-10-14-24(23,16-19)28-22(2,3)26-17-23/h6-8,11-12,19,21H,9-10,13-17H2,1-5H3/t19-,21+,23+,24+/m0/s1.
What are the key properties of [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate?
[(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate has a molecular weight of 416.63 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-yl] acetate is sourced from PubChem (CID 23229348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).