[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate

C22H23F3O5 — CID 23240451

IUPAC[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C(F)(F)F)O1
InChIInChI=1S/C22H23F3O5/c1-15(26)29-19-12-18(27-13-16-8-4-2-5-9-16)20(21(30-19)22(23,24)25)28-14-17-10-6-3-7-11-17/h2-11,18-21H,12-14H2,1H3/t18-,19-,20-,21+/m0/s1
InChIKeyOTLTVSAHPRUZQK-XSDIEEQYSA-N
MW424.42 g/mol
LogP4.40
Rot. Bonds7

About [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate

[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate (PubChem CID 23240451) has the molecular formula C22H23F3O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate
PubChem CID23240451
Molecular FormulaC22H23F3O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C(F)(F)F)O1
InChIInChI=1S/C22H23F3O5/c1-15(26)29-19-12-18(27-13-16-8-4-2-5-9-16)20(21(30-19)22(23,24)25)28-14-17-10-6-3-7-11-17/h2-11,18-21H,12-14H2,1H3/t18-,19-,20-,21+/m0/s1
InChIKeyOTLTVSAHPRUZQK-XSDIEEQYSA-N
XLogP4.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-ol
CID 67569911
[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
CID 67569005
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate?
The IUPAC name of [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate (CID 23240451) is [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate?
The canonical SMILES for [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate is CC(=O)O[C@@H]1C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C(F)(F)F)O1.
What is the InChIKey of [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate?
The InChIKey is OTLTVSAHPRUZQK-XSDIEEQYSA-N. The full InChI is InChI=1S/C22H23F3O5/c1-15(26)29-19-12-18(27-13-16-8-4-2-5-9-16)20(21(30-19)22(23,24)25)28-14-17-10-6-3-7-11-17/h2-11,18-21H,12-14H2,1H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate?
[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate has a molecular weight of 424.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl] acetate is sourced from PubChem (CID 23240451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).