[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate

C38H55F3O9SSi — CID 10985593

IUPAC[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCOCc4ccccc4)O[C@@H]3C[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C38H55F3O9SSi/c1-5-52(6-2,7-3)50-31-20-21-37(4)35(48-34(31)27-46-51(42,43)38(39,40)41)24-33-36(49-37)32(45-26-29-17-12-9-13-18-29)23-30(47-33)19-14-22-44-25-28-15-10-8-11-16-28/h8-13,15-18,30-36H,5-7,14,19-27H2,1-4H3/t30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
InChIKeyNGVBNRMEOHTDJN-YCAVGKAUSA-N
MW773.00 g/mol
LogP8.08
Rot. Bonds17

About [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate

[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate (PubChem CID 10985593) has the molecular formula C38H55F3O9SSi and a molecular weight of 773.00 g/mol. Its IUPAC name is [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate
PubChem CID10985593
Molecular FormulaC38H55F3O9SSi
Molecular Weight773.00 g/mol
Exact Mass772.33
IUPAC Name[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCOCc4ccccc4)O[C@@H]3C[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C38H55F3O9SSi/c1-5-52(6-2,7-3)50-31-20-21-37(4)35(48-34(31)27-46-51(42,43)38(39,40)41)24-33-36(49-37)32(45-26-29-17-12-9-13-18-29)23-30(47-33)19-14-22-44-25-28-15-10-8-11-16-28/h8-13,15-18,30-36H,5-7,14,19-27H2,1-4H3/t30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
InChIKeyNGVBNRMEOHTDJN-YCAVGKAUSA-N
XLogP8.08
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate 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

tert-butyl-[[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-3,5,10,24,26-pentamethyl-27-phenylmethoxy-29-(3-phenylmethoxypropyl)-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-10-yl]oxy]-dimethylsilane
CID 44318552
[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate
CID 132933345
[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate
CID 146163499
[(2R,3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3,4,5-tris(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173746405
[(2R,3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5-tetrakis(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173746415
[(3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845393
[(2S,5S)-6-[(3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(phenylmethoxy)hexoxy]-2,5-bis(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845403
[(3R,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexyl] trifluoromethanesulfonate
CID 173845406
tert-butyl-dimethyl-[[(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-3,9,27-trimethyl-28-phenylmethoxy-27-(3-phenylmethoxypropyl)-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontan-10-yl]oxy]silane
CID 11355039
triethyl-[[(1R,3S,5R,7R,9S,10S,12R,14S,17S)-3-methyl-15-methylidene-9-phenylmethoxy-5-(phenylmethoxymethyl)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-14-yl]oxy]silane
CID 146167782
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10009482
[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]methyl trifluoromethanesulfonate
CID 10604786

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate (CID 10985593) is [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCOCc4ccccc4)O[C@@H]3C[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate?
The InChIKey is NGVBNRMEOHTDJN-YCAVGKAUSA-N. The full InChI is InChI=1S/C38H55F3O9SSi/c1-5-52(6-2,7-3)50-31-20-21-37(4)35(48-34(31)27-46-51(42,43)38(39,40)41)24-33-36(49-37)32(45-26-29-17-12-9-13-18-29)23-30(47-33)19-14-22-44-25-28-15-10-8-11-16-28/h8-13,15-18,30-36H,5-7,14,19-27H2,1-4H3/t30-,31+,32+,33-,34-,35+,36+,37-/m1/s1.
What are the key properties of [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate?
[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate has a molecular weight of 773.00 g/mol, XLogP of 8.08, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10985593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).