[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate

C24H39F3O6SSi — CID 146163499

IUPAC[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate
SMILESC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@H]1CCCOCc1ccccc1
InChIInChI=1S/C24H39F3O6SSi/c1-18-15-21(33-35(5,6)23(2,3)4)22(17-31-34(28,29)24(25,26)27)32-20(18)13-10-14-30-16-19-11-8-7-9-12-19/h7-9,11-12,18,20-22H,10,13-17H2,1-6H3/t18-,20-,21-,22+/m0/s1
InChIKeyQYTOFANUDCUHAV-JKLQHZFJSA-N
MW540.72 g/mol
LogP6.03
Rot. Bonds11

About [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate

[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 146163499) has the molecular formula C24H39F3O6SSi and a molecular weight of 540.72 g/mol. Its IUPAC name is [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate
PubChem CID146163499
Molecular FormulaC24H39F3O6SSi
Molecular Weight540.72 g/mol
Exact Mass540.22
IUPAC Name[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate
SMILESC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@H]1CCCOCc1ccccc1
InChIInChI=1S/C24H39F3O6SSi/c1-18-15-21(33-35(5,6)23(2,3)4)22(17-31-34(28,29)24(25,26)27)32-20(18)13-10-14-30-16-19-11-8-7-9-12-19/h7-9,11-12,18,20-22H,10,13-17H2,1-6H3/t18-,20-,21-,22+/m0/s1
InChIKeyQYTOFANUDCUHAV-JKLQHZFJSA-N
XLogP6.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate (CID 146163499) is [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate is C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@H]1CCCOCc1ccccc1.
What is the InChIKey of [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is QYTOFANUDCUHAV-JKLQHZFJSA-N. The full InChI is InChI=1S/C24H39F3O6SSi/c1-18-15-21(33-35(5,6)23(2,3)4)22(17-31-34(28,29)24(25,26)27)32-20(18)13-10-14-30-16-19-11-8-7-9-12-19/h7-9,11-12,18,20-22H,10,13-17H2,1-6H3/t18-,20-,21-,22+/m0/s1.
What are the key properties of [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate?
[(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 540.72 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(3-phenylmethoxypropyl)oxan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 146163499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).