(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H14ClFO5 — CID 71730536

IUPAC(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cccc(Cl)c2F)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14ClFO5/c13-6-3-1-2-5(8(6)14)12-11(18)10(17)9(16)7(4-15)19-12/h1-3,7,9-12,15-18H,4H2/t7-,9-,10+,11+,12-/m1/s1
InChIKeyKKHYTULPNAEAKD-AZOIZPIDSA-N
MW292.69 g/mol
LogP-0.01
Rot. Bonds2

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

(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71730536) has the molecular formula C12H14ClFO5 and a molecular weight of 292.69 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71730536
Molecular FormulaC12H14ClFO5
Molecular Weight292.69 g/mol
Exact Mass292.05
IUPAC Name(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cccc(Cl)c2F)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H14ClFO5/c13-6-3-1-2-5(8(6)14)12-11(18)10(17)9(16)7(4-15)19-12/h1-3,7,9-12,15-18H,4H2/t7-,9-,10+,11+,12-/m1/s1
InChIKeyKKHYTULPNAEAKD-AZOIZPIDSA-N
XLogP-0.01
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71730536) is (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](c2cccc(Cl)c2F)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KKHYTULPNAEAKD-AZOIZPIDSA-N. The full InChI is InChI=1S/C12H14ClFO5/c13-6-3-1-2-5(8(6)14)12-11(18)10(17)9(16)7(4-15)19-12/h1-3,7,9-12,15-18H,4H2/t7-,9-,10+,11+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 292.69 g/mol, XLogP of -0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71730536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).