[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate

C41H38F3IO8S — CID 10887440

IUPAC[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate
SMILESC[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccc(OCc3ccccc3)c(I)c2OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H38F3IO8S/c1-28(48-24-29-14-6-2-7-15-29)36-39(50-26-31-18-10-4-11-19-31)40(51-27-32-20-12-5-13-21-32)38(52-36)33-22-23-34(49-25-30-16-8-3-9-17-30)35(45)37(33)53-54(46,47)41(42,43)44/h2-23,28,36,38-40H,24-27H2,1H3/t28-,36+,38-,39+,40+/m1/s1
InChIKeyBWDUNKXCKDDSOI-FIAPSWGHSA-N
MW874.71 g/mol
LogP9.31
Rot. Bonds16

About [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate

[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate (PubChem CID 10887440) has the molecular formula C41H38F3IO8S and a molecular weight of 874.71 g/mol. Its IUPAC name is [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate
PubChem CID10887440
Molecular FormulaC41H38F3IO8S
Molecular Weight874.71 g/mol
Exact Mass874.13
IUPAC Name[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate
SMILESC[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccc(OCc3ccccc3)c(I)c2OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H38F3IO8S/c1-28(48-24-29-14-6-2-7-15-29)36-39(50-26-31-18-10-4-11-19-31)40(51-27-32-20-12-5-13-21-32)38(52-36)33-22-23-34(49-25-30-16-8-3-9-17-30)35(45)37(33)53-54(46,47)41(42,43)44/h2-23,28,36,38-40H,24-27H2,1H3/t28-,36+,38-,39+,40+/m1/s1
InChIKeyBWDUNKXCKDDSOI-FIAPSWGHSA-N
XLogP9.31
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.71
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
CID 10963524
[6-[(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-[(1S)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 15168584
[2-iodo-3-methoxy-4-[(2R,4R,5R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
CID 135035260
1-Deoxy-2,3,4,6-tetra-O-benzyl-1-(2,4-dimethoxyphenyl)-beta-D-glucopyranose
CID 13845546
1-[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
CID 71618045
1-[2,2-Difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
CID 78135879
1-[(1S,3R,4R,5S,6R)-3-ethyl-2,2-difluoro-4-methyl-5,6-bis(phenylmethoxy)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
CID 117881130
[5-Phenyl-2-(trifluoromethylsulfonyloxy)-5,11-dihydrochromeno[4,3-c]chromen-8-yl] trifluoromethanesulfonate
CID 118183798
1-[(1S,3S,5S,6R)-2,2-difluoro-5,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
CID 126714865
1-[(1S,3S,5S)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethyl)cyclohexyl]oxy-2-[(4-methoxyphenyl)methyl]benzene
CID 126714959
(8-Methyl-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
CID 130290529
[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-5-phenylmethoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl] trifluoromethanesulfonate
CID 134499134

Frequently Asked Questions

What is the IUPAC name of [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate (CID 10887440) is [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate is C[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccc(OCc3ccccc3)c(I)c2OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is BWDUNKXCKDDSOI-FIAPSWGHSA-N. The full InChI is InChI=1S/C41H38F3IO8S/c1-28(48-24-29-14-6-2-7-15-29)36-39(50-26-31-18-10-4-11-19-31)40(51-27-32-20-12-5-13-21-32)38(52-36)33-22-23-34(49-25-30-16-8-3-9-17-30)35(45)37(33)53-54(46,47)41(42,43)44/h2-23,28,36,38-40H,24-27H2,1H3/t28-,36+,38-,39+,40+/m1/s1.
What are the key properties of [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate?
[6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 874.71 g/mol, XLogP of 9.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolan-2-yl]-2-iodo-3-phenylmethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10887440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).