[(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

C22H26F3NO7S — CID 18643855

IUPAC[(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCOC1O[C@H]([C@H](CN)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H26F3NO7S/c1-29-21-20(33-34(27,28)22(23,24)25)19(31-14-16-10-6-3-7-11-16)18(32-21)17(12-26)30-13-15-8-4-2-5-9-15/h2-11,17-21H,12-14,26H2,1H3/t17-,18+,19-,20+,21?/m0/s1
InChIKeyLRNLHKWYTWPAHW-JFROBXPVSA-N
MW505.51 g/mol
LogP2.72
Rot. Bonds11

About [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

[(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 18643855) has the molecular formula C22H26F3NO7S and a molecular weight of 505.51 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID18643855
Molecular FormulaC22H26F3NO7S
Molecular Weight505.51 g/mol
Exact Mass505.14
IUPAC Name[(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCOC1O[C@H]([C@H](CN)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H26F3NO7S/c1-29-21-20(33-34(27,28)22(23,24)25)19(31-14-16-10-6-3-7-11-16)18(32-21)17(12-26)30-13-15-8-4-2-5-9-15/h2-11,17-21H,12-14,26H2,1H3/t17-,18+,19-,20+,21?/m0/s1
InChIKeyLRNLHKWYTWPAHW-JFROBXPVSA-N
XLogP2.72
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (CID 18643855) is [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is COC1O[C@H]([C@H](CN)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is LRNLHKWYTWPAHW-JFROBXPVSA-N. The full InChI is InChI=1S/C22H26F3NO7S/c1-29-21-20(33-34(27,28)22(23,24)25)19(31-14-16-10-6-3-7-11-16)18(32-21)17(12-26)30-13-15-8-4-2-5-9-15/h2-11,17-21H,12-14,26H2,1H3/t17-,18+,19-,20+,21?/m0/s1.
What are the key properties of [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
[(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 505.51 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[(1S)-2-amino-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18643855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).