(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H19FO5 — CID 175930590

IUPAC(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](CCc2ccc(F)cc2)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19FO5/c15-9-4-1-8(2-5-9)3-6-10-12(17)14(19)13(18)11(7-16)20-10/h1-2,4-5,10-14,16-19H,3,6-7H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyXTJUBYOCWPLNKM-RGDJUOJXSA-N
MW286.30 g/mol
LogP-0.40
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175930590) has the molecular formula C14H19FO5 and a molecular weight of 286.30 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID175930590
Molecular FormulaC14H19FO5
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](CCc2ccc(F)cc2)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19FO5/c15-9-4-1-8(2-5-9)3-6-10-12(17)14(19)13(18)11(7-16)20-10/h1-2,4-5,10-14,16-19H,3,6-7H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyXTJUBYOCWPLNKM-RGDJUOJXSA-N
XLogP-0.40
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166634079
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
(2S,3R,4S,5S,6R)-3-[(4-fluorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70223591
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572679
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 69352585
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
CID 139993053
(3R,4R,5R,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115878
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]oxane-2,4,5-triol
CID 25115877

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175930590) is (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](CCc2ccc(F)cc2)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XTJUBYOCWPLNKM-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H19FO5/c15-9-4-1-8(2-5-9)3-6-10-12(17)14(19)13(18)11(7-16)20-10/h1-2,4-5,10-14,16-19H,3,6-7H2/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 286.30 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175930590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).