(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane

C41H39F3O7S — CID 69471769

IUPAC(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane
SMILESO=S(=O)(c1cccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C41H39F3O7S/c42-41(43,44)52(45,46)35-23-13-22-34(24-35)37-39(49-27-32-18-9-3-10-19-32)40(50-28-33-20-11-4-12-21-33)38(48-26-31-16-7-2-8-17-31)36(51-37)29-47-25-30-14-5-1-6-15-30/h1-24,36-40H,25-29H2/t36-,37+,38-,39?,40+/m1/s1
InChIKeyOYGRUMKICCHJDL-IXJSTGKNSA-N
MW732.82 g/mol
LogP8.39
Rot. Bonds15

About (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane

(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane (PubChem CID 69471769) has the molecular formula C41H39F3O7S and a molecular weight of 732.82 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane
PubChem CID69471769
Molecular FormulaC41H39F3O7S
Molecular Weight732.82 g/mol
Exact Mass732.24
IUPAC Name(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane
SMILESO=S(=O)(c1cccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C41H39F3O7S/c42-41(43,44)52(45,46)35-23-13-22-34(24-35)37-39(49-27-32-18-9-3-10-19-32)40(50-28-33-20-11-4-12-21-33)38(48-26-31-16-7-2-8-17-31)36(51-37)29-47-25-30-14-5-1-6-15-30/h1-24,36-40H,25-29H2/t36-,37+,38-,39?,40+/m1/s1
InChIKeyOYGRUMKICCHJDL-IXJSTGKNSA-N
XLogP8.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955
3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde
CID 58786127
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane?
The IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane (CID 69471769) is (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane.
What is the SMILES notation for (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane?
The canonical SMILES for (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane is O=S(=O)(c1cccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane?
The InChIKey is OYGRUMKICCHJDL-IXJSTGKNSA-N. The full InChI is InChI=1S/C41H39F3O7S/c42-41(43,44)52(45,46)35-23-13-22-34(24-35)37-39(49-27-32-18-9-3-10-19-32)40(50-28-33-20-11-4-12-21-33)38(48-26-31-16-7-2-8-17-31)36(51-37)29-47-25-30-14-5-1-6-15-30/h1-24,36-40H,25-29H2/t36-,37+,38-,39?,40+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane?
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane has a molecular weight of 732.82 g/mol, XLogP of 8.39, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[3-(trifluoromethylsulfonyl)phenyl]oxane is sourced from PubChem (CID 69471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).