[(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate

C35H47F3O8SSi — CID 42598224

IUPAC[(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=CC(=O)O[C@@H]1[C@H](C)CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H47F3O8SSi/c1-8-29-30(46-47(40,41)35(36,37)38)22-31(39)43-32(29)24(2)19-20-25-21-26(45-34(6,7)44-25)23-42-48(33(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,22,24-26,29,32H,8,19-21,23H2,1-7H3/t24-,25-,26+,29-,32-/m1/s1
InChIKeyPJUAAXXUGWWRFJ-DQOWHOEFSA-N
MW712.90 g/mol
LogP6.59
Rot. Bonds12

About [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate

[(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate (PubChem CID 42598224) has the molecular formula C35H47F3O8SSi and a molecular weight of 712.90 g/mol. Its IUPAC name is [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate
PubChem CID42598224
Molecular FormulaC35H47F3O8SSi
Molecular Weight712.90 g/mol
Exact Mass712.27
IUPAC Name[(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=CC(=O)O[C@@H]1[C@H](C)CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H47F3O8SSi/c1-8-29-30(46-47(40,41)35(36,37)38)22-31(39)43-32(29)24(2)19-20-25-21-26(45-34(6,7)44-25)23-42-48(33(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,22,24-26,29,32H,8,19-21,23H2,1-7H3/t24-,25-,26+,29-,32-/m1/s1
InChIKeyPJUAAXXUGWWRFJ-DQOWHOEFSA-N
XLogP6.59
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] 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

(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-1-ol
CID 42600017
[(1S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838763
[(1R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
CID 87838764
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]oxolan-2-ol
CID 123838432
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate (CID 42598224) is [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate is CC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=CC(=O)O[C@@H]1[C@H](C)CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate?
The InChIKey is PJUAAXXUGWWRFJ-DQOWHOEFSA-N. The full InChI is InChI=1S/C35H47F3O8SSi/c1-8-29-30(46-47(40,41)35(36,37)38)22-31(39)43-32(29)24(2)19-20-25-21-26(45-34(6,7)44-25)23-42-48(33(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,22,24-26,29,32H,8,19-21,23H2,1-7H3/t24-,25-,26+,29-,32-/m1/s1.
What are the key properties of [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate?
[(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate has a molecular weight of 712.90 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-yl]-3-ethyl-6-oxo-2,3-dihydropyran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 42598224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).