[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C21H23F3O6S — CID 155061268

IUPAC[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23F3O6S/c1-15-19(30-31(25,26)21(22,23)24)20(28-13-17-10-6-3-7-11-17)18(29-15)14-27-12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyMDOUZIQEWVUSNC-NKSDPYKRSA-N
MW460.47 g/mol
LogP3.81
Rot. Bonds9

About [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 155061268) has the molecular formula C21H23F3O6S and a molecular weight of 460.47 g/mol. Its IUPAC name is [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID155061268
Molecular FormulaC21H23F3O6S
Molecular Weight460.47 g/mol
Exact Mass460.12
IUPAC Name[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H23F3O6S/c1-15-19(30-31(25,26)21(22,23)24)20(28-13-17-10-6-3-7-11-17)18(29-15)14-27-12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15?,18-,19-,20-/m1/s1
InChIKeyMDOUZIQEWVUSNC-NKSDPYKRSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 155061268) is [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate is CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is MDOUZIQEWVUSNC-NKSDPYKRSA-N. The full InChI is InChI=1S/C21H23F3O6S/c1-15-19(30-31(25,26)21(22,23)24)20(28-13-17-10-6-3-7-11-17)18(29-15)14-27-12-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3/t15?,18-,19-,20-/m1/s1.
What are the key properties of [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 460.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 155061268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).