(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid

C11H12O4 — CID 53350289

IUPAC(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@@H](c2ccccc2)CO1
InChIInChI=1S/C11H12O4/c12-11(13)10-7-14-9(6-15-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10-/m1/s1
InChIKeyNUGDMLWDMRRLCH-NXEZZACHSA-N
MW208.21 g/mol
LogP1.23
Rot. Bonds2

About (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid

(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid (PubChem CID 53350289) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid
PubChem CID53350289
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@@H](c2ccccc2)CO1
InChIInChI=1S/C11H12O4/c12-11(13)10-7-14-9(6-15-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10-/m1/s1
InChIKeyNUGDMLWDMRRLCH-NXEZZACHSA-N
XLogP1.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid (CID 53350289) is (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid is O=C(O)[C@H]1CO[C@@H](c2ccccc2)CO1.
What is the InChIKey of (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid?
The InChIKey is NUGDMLWDMRRLCH-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12O4/c12-11(13)10-7-14-9(6-15-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10-/m1/s1.
What are the key properties of (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid?
(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 53350289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).