[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

C29H31FO6 — CID 102459896

IUPAC[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C29H31FO6/c1-21(31)35-29-26(30)28(34-19-24-15-9-4-10-16-24)27(33-18-23-13-7-3-8-14-23)25(36-29)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29?/m1/s1
InChIKeyPYFKYUOIEGRYNA-XSXASNHFSA-N
MW494.56 g/mol
LogP5.00
Rot. Bonds11

About [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate

[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (PubChem CID 102459896) has the molecular formula C29H31FO6 and a molecular weight of 494.56 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
PubChem CID102459896
Molecular FormulaC29H31FO6
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F
InChIInChI=1S/C29H31FO6/c1-21(31)35-29-26(30)28(34-19-24-15-9-4-10-16-24)27(33-18-23-13-7-3-8-14-23)25(36-29)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29?/m1/s1
InChIKeyPYFKYUOIEGRYNA-XSXASNHFSA-N
XLogP5.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(3R,5R)-3-(aminomethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 166975135
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3R,4S,5S,6R)-2,3-diacetyloxy-5-fluoro-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132566969
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate (CID 102459896) is [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is CC(=O)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1F.
What is the InChIKey of [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
The InChIKey is PYFKYUOIEGRYNA-XSXASNHFSA-N. The full InChI is InChI=1S/C29H31FO6/c1-21(31)35-29-26(30)28(34-19-24-15-9-4-10-16-24)27(33-18-23-13-7-3-8-14-23)25(36-29)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate?
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate has a molecular weight of 494.56 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate is sourced from PubChem (CID 102459896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).