(3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol

C14H17F3O5 — CID 70964912

IUPAC(3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(F)(CC(F)(F)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H17F3O5/c15-13(16,8-4-2-1-3-5-8)7-14(17)12(21)11(20)10(19)9(6-18)22-14/h1-5,9-12,18-21H,6-7H2/t9-,10-,11+,12-,14?/m1/s1
InChIKeyIPBGXMOUEYCFCL-GRJWACCOSA-N
MW322.28 g/mol
LogP0.31
Rot. Bonds4

About (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70964912) has the molecular formula C14H17F3O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70964912
Molecular FormulaC14H17F3O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name(3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(F)(CC(F)(F)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H17F3O5/c15-13(16,8-4-2-1-3-5-8)7-14(17)12(21)11(20)10(19)9(6-18)22-14/h1-5,9-12,18-21H,6-7H2/t9-,10-,11+,12-,14?/m1/s1
InChIKeyIPBGXMOUEYCFCL-GRJWACCOSA-N
XLogP0.31
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70964912) is (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(F)(CC(F)(F)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IPBGXMOUEYCFCL-GRJWACCOSA-N. The full InChI is InChI=1S/C14H17F3O5/c15-13(16,8-4-2-1-3-5-8)7-14(17)12(21)11(20)10(19)9(6-18)22-14/h1-5,9-12,18-21H,6-7H2/t9-,10-,11+,12-,14?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 322.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(2,2-difluoro-2-phenylethyl)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70964912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).