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

C22H25FO5 — CID 164929060

IUPAC[(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C)O[C@H]1F
InChIInChI=1S/C22H25FO5/c1-15-19(25-13-17-9-5-3-6-10-17)20(21(22(23)27-15)28-16(2)24)26-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15-,19-,20+,21+,22+/m0/s1
InChIKeyDNUHNJNYWLZSSH-AAZWCJRRSA-N
MW388.44 g/mol
LogP3.80
Rot. Bonds7

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

[(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 164929060) has the molecular formula C22H25FO5 and a molecular weight of 388.44 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID164929060
Molecular FormulaC22H25FO5
Molecular Weight388.44 g/mol
Exact Mass388.17
IUPAC Name[(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C)O[C@H]1F
InChIInChI=1S/C22H25FO5/c1-15-19(25-13-17-9-5-3-6-10-17)20(21(22(23)27-15)28-16(2)24)26-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15-,19-,20+,21+,22+/m0/s1
InChIKeyDNUHNJNYWLZSSH-AAZWCJRRSA-N
XLogP3.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 164929060) is [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](C)O[C@H]1F.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is DNUHNJNYWLZSSH-AAZWCJRRSA-N. The full InChI is InChI=1S/C22H25FO5/c1-15-19(25-13-17-9-5-3-6-10-17)20(21(22(23)27-15)28-16(2)24)26-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15-,19-,20+,21+,22+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 388.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 164929060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).