ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate

C23H35Cl3O5Si — CID 14530690

IUPACethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](C(Cl)(Cl)Cl)O[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C23H35Cl3O5Si/c1-9-28-17(27)15-22(31-32(7,8)20(2,3)4)21(5,6)18(16-13-11-10-12-14-16)29-19(30-22)23(24,25)26/h10-14,18-19H,9,15H2,1-8H3/t18-,19-,22+/m1/s1
InChIKeyFKEAOIKHWCFWHH-KNKQGSTJSA-N
MW525.97 g/mol
LogP7.17
Rot. Bonds6

About ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate

ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 14530690) has the molecular formula C23H35Cl3O5Si and a molecular weight of 525.97 g/mol. Its IUPAC name is ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate
PubChem CID14530690
Molecular FormulaC23H35Cl3O5Si
Molecular Weight525.97 g/mol
Exact Mass524.13
IUPAC Nameethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](C(Cl)(Cl)Cl)O[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C23H35Cl3O5Si/c1-9-28-17(27)15-22(31-32(7,8)20(2,3)4)21(5,6)18(16-13-11-10-12-14-16)29-19(30-22)23(24,25)26/h10-14,18-19H,9,15H2,1-8H3/t18-,19-,22+/m1/s1
InChIKeyFKEAOIKHWCFWHH-KNKQGSTJSA-N
XLogP7.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.97
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-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

Related Compounds

benzyl (2R,5R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)-5,6-diphenylmorpholine-4-carboxylate
CID 11421945
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate
CID 135026900
ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate
CID 23239476
tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane
CID 101051271
tert-butyl-[(3S,4S)-2,2-dimethyl-4-phenyl-3-phenylselanyloxetan-3-yl]oxy-dimethylsilane
CID 15517186
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 23238749
ethyl (1R,2S,4R,5S)-2-hydroxy-5-iodo-2-methyl-4-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102396508
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylprop-2-enoate
CID 11844681
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate (CID 14530690) is ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@@]1(O[Si](C)(C)C(C)(C)C)O[C@H](C(Cl)(Cl)Cl)O[C@H](c2ccccc2)C1(C)C.
What is the InChIKey of ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is FKEAOIKHWCFWHH-KNKQGSTJSA-N. The full InChI is InChI=1S/C23H35Cl3O5Si/c1-9-28-17(27)15-22(31-32(7,8)20(2,3)4)21(5,6)18(16-13-11-10-12-14-16)29-19(30-22)23(24,25)26/h10-14,18-19H,9,15H2,1-8H3/t18-,19-,22+/m1/s1.
What are the key properties of ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate?
ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 525.97 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 14530690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).