[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate

C20H31F3O6SSi — CID 10983727

IUPAC[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C20H31F3O6SSi/c1-18(2,3)31(6,7)29-16(14-11-9-8-10-12-14)17-15(27-19(4,5)28-17)13-26-30(24,25)20(21,22)23/h8-12,15-17H,13H2,1-7H3/t15-,16-,17+/m1/s1
InChIKeyHMQCEXKXLQVEEH-ZACQAIPSSA-N
MW484.61 g/mol
LogP5.14
Rot. Bonds7

About [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate

[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate (PubChem CID 10983727) has the molecular formula C20H31F3O6SSi and a molecular weight of 484.61 g/mol. Its IUPAC name is [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
PubChem CID10983727
Molecular FormulaC20H31F3O6SSi
Molecular Weight484.61 g/mol
Exact Mass484.16
IUPAC Name[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C20H31F3O6SSi/c1-18(2,3)31(6,7)29-16(14-11-9-8-10-12-14)17-15(27-19(4,5)28-17)13-26-30(24,25)20(21,22)23/h8-12,15-17H,13H2,1-7H3/t15-,16-,17+/m1/s1
InChIKeyHMQCEXKXLQVEEH-ZACQAIPSSA-N
XLogP5.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
(5S)-5-[(4R,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-ol
CID 24767034
[(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
tert-butyl-dimethyl-[(S)-phenyl-[(2R,3S)-3-phenyloxiran-2-yl]methoxy]silane
CID 11078347
[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 102422026
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 174237468
[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 73026809

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate (CID 10983727) is [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H](COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is HMQCEXKXLQVEEH-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H31F3O6SSi/c1-18(2,3)31(6,7)29-16(14-11-9-8-10-12-14)17-15(27-19(4,5)28-17)13-26-30(24,25)20(21,22)23/h8-12,15-17H,13H2,1-7H3/t15-,16-,17+/m1/s1.
What are the key properties of [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 484.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10983727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).