[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate

C19H27F3O10S — CID 10255549

IUPAC[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](COS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C19H27F3O10S/c1-25-11-29-16-15(28-9-13-7-5-4-6-8-13)14(10-31-33(23,24)19(20,21)22)32-18(27-3)17(16)30-12-26-2/h4-8,14-18H,9-12H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyCOMYJLSENUYVSA-SFFUCWETSA-N
MW504.48 g/mol
LogP1.79
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate

[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 10255549) has the molecular formula C19H27F3O10S and a molecular weight of 504.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate
PubChem CID10255549
Molecular FormulaC19H27F3O10S
Molecular Weight504.48 g/mol
Exact Mass504.13
IUPAC Name[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](COS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C19H27F3O10S/c1-25-11-29-16-15(28-9-13-7-5-4-6-8-13)14(10-31-33(23,24)19(20,21)22)32-18(27-3)17(16)30-12-26-2/h4-8,14-18H,9-12H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyCOMYJLSENUYVSA-SFFUCWETSA-N
XLogP1.79
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate (CID 10255549) is [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate is COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](COS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is COMYJLSENUYVSA-SFFUCWETSA-N. The full InChI is InChI=1S/C19H27F3O10S/c1-25-11-29-16-15(28-9-13-7-5-4-6-8-13)14(10-31-33(23,24)19(20,21)22)32-18(27-3)17(16)30-12-26-2/h4-8,14-18H,9-12H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate?
[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 504.48 g/mol, XLogP of 1.79, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10255549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).