[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate

C55H86Cl3NO14Si — CID 158543323

IUPAC[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](OCCO)C(OC(C)=O)[C@@H](C)[C@@H]1C.CCC1O[C@@H](OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)[C@@H](C)[C@@H]1C.[H]/N=C(/O[C@@H]1OC(CC)[C@@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C29H42O5Si.C13H20Cl3NO4.C13H24O5/c1-8-26-21(2)22(3)27(33-23(4)30)28(34-26)31-19-20-32-35(29(5,6)7,24-15-11-9-12-16-24)25-17-13-10-14-18-25;1-5-9-6(2)7(3)10(19-8(4)18)11(20-9)21-12(17)13(14,15)16;1-5-11-8(2)9(3)12(17-10(4)15)13(18-11)16-7-6-14/h9-18,21-22,26-28H,8,19-20H2,1-7H3;6-7,9-11,17H,5H2,1-4H3;8-9,11-14H,5-7H2,1-4H3/b;17-12+;/t21-,22-,26?,27?,28+;6-,7-,9?,10?,11-;8-,9-,11?,12?,13+/m000/s1
InChIKeyHOUJUXQTTKKEBF-SNWMUIIFSA-N
MW1119.73 g/mol
LogP9.94
Rot. Bonds17

About [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate

[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate (PubChem CID 158543323) has the molecular formula C55H86Cl3NO14Si and a molecular weight of 1119.73 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate
PubChem CID158543323
Molecular FormulaC55H86Cl3NO14Si
Molecular Weight1119.73 g/mol
Exact Mass1117.49
IUPAC Name[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](OCCO)C(OC(C)=O)[C@@H](C)[C@@H]1C.CCC1O[C@@H](OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)[C@@H](C)[C@@H]1C.[H]/N=C(/O[C@@H]1OC(CC)[C@@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C29H42O5Si.C13H20Cl3NO4.C13H24O5/c1-8-26-21(2)22(3)27(33-23(4)30)28(34-26)31-19-20-32-35(29(5,6)7,24-15-11-9-12-16-24)25-17-13-10-14-18-25;1-5-9-6(2)7(3)10(19-8(4)18)11(20-9)21-12(17)13(14,15)16;1-5-11-8(2)9(3)12(17-10(4)15)13(18-11)16-7-6-14/h9-18,21-22,26-28H,8,19-20H2,1-7H3;6-7,9-11,17H,5H2,1-4H3;8-9,11-14H,5-7H2,1-4H3/b;17-12+;/t21-,22-,26?,27?,28+;6-,7-,9?,10?,11-;8-,9-,11?,12?,13+/m000/s1
InChIKeyHOUJUXQTTKKEBF-SNWMUIIFSA-N
XLogP9.94
TPSA187.59 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.73
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-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 [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate (CID 158543323) is [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](OCCO)C(OC(C)=O)[C@@H](C)[C@@H]1C.CCC1O[C@@H](OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)[C@@H](C)[C@@H]1C.[H]/N=C(/O[C@@H]1OC(CC)[C@@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is HOUJUXQTTKKEBF-SNWMUIIFSA-N. The full InChI is InChI=1S/C29H42O5Si.C13H20Cl3NO4.C13H24O5/c1-8-26-21(2)22(3)27(33-23(4)30)28(34-26)31-19-20-32-35(29(5,6)7,24-15-11-9-12-16-24)25-17-13-10-14-18-25;1-5-9-6(2)7(3)10(19-8(4)18)11(20-9)21-12(17)13(14,15)16;1-5-11-8(2)9(3)12(17-10(4)15)13(18-11)16-7-6-14/h9-18,21-22,26-28H,8,19-20H2,1-7H3;6-7,9-11,17H,5H2,1-4H3;8-9,11-14H,5-7H2,1-4H3/b;17-12+;/t21-,22-,26?,27?,28+;6-,7-,9?,10?,11-;8-,9-,11?,12?,13+/m000/s1.
What are the key properties of [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate?
[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1119.73 g/mol, XLogP of 9.94, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 158543323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).