[(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate

C20H22F2O6 — CID 146503107

IUPAC[(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate
SMILESO=C(OC[C@@H](O)C(F)(F)[C@H](OCc1ccccc1)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C20H22F2O6/c21-20(22,17(25)13-28-19(26)15-9-5-2-6-10-15)18(16(24)11-23)27-12-14-7-3-1-4-8-14/h1-10,16-18,23-25H,11-13H2/t16-,17-,18-/m1/s1
InChIKeyHPGMCRLJFLNCEP-KZNAEPCWSA-N
MW396.39 g/mol
LogP1.78
Rot. Bonds10

About [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate

[(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate (PubChem CID 146503107) has the molecular formula C20H22F2O6 and a molecular weight of 396.39 g/mol. Its IUPAC name is [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate
PubChem CID146503107
Molecular FormulaC20H22F2O6
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name[(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate
SMILESO=C(OC[C@@H](O)C(F)(F)[C@H](OCc1ccccc1)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C20H22F2O6/c21-20(22,17(25)13-28-19(26)15-9-5-2-6-10-15)18(16(24)11-23)27-12-14-7-3-1-4-8-14/h1-10,16-18,23-25H,11-13H2/t16-,17-,18-/m1/s1
InChIKeyHPGMCRLJFLNCEP-KZNAEPCWSA-N
XLogP1.78
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate?
The IUPAC name of [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate (CID 146503107) is [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate.
What is the SMILES notation for [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate?
The canonical SMILES for [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate is O=C(OC[C@@H](O)C(F)(F)[C@H](OCc1ccccc1)[C@H](O)CO)c1ccccc1.
What is the InChIKey of [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate?
The InChIKey is HPGMCRLJFLNCEP-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H22F2O6/c21-20(22,17(25)13-28-19(26)15-9-5-2-6-10-15)18(16(24)11-23)27-12-14-7-3-1-4-8-14/h1-10,16-18,23-25H,11-13H2/t16-,17-,18-/m1/s1.
What are the key properties of [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate?
[(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate has a molecular weight of 396.39 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-3,3-difluoro-2,5,6-trihydroxy-4-phenylmethoxyhexyl] benzoate is sourced from PubChem (CID 146503107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).