(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid

C11H12O6 — CID 69002771

IUPAC(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid
SMILESCc1ccc(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C11H12O6/c1-6-2-4-7(5-3-6)17-9(11(15)16)8(12)10(13)14/h2-5,8-9,12H,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1
InChIKeyBLKHVNQBYAYNDC-RKDXNWHRSA-N
MW240.21 g/mol
LogP0.27
Rot. Bonds5

About (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid

(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid (PubChem CID 69002771) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid
PubChem CID69002771
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid
SMILESCc1ccc(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C11H12O6/c1-6-2-4-7(5-3-6)17-9(11(15)16)8(12)10(13)14/h2-5,8-9,12H,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1
InChIKeyBLKHVNQBYAYNDC-RKDXNWHRSA-N
XLogP0.27
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid?
The IUPAC name of (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid (CID 69002771) is (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid?
The canonical SMILES for (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid is Cc1ccc(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid?
The InChIKey is BLKHVNQBYAYNDC-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H12O6/c1-6-2-4-7(5-3-6)17-9(11(15)16)8(12)10(13)14/h2-5,8-9,12H,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid?
(2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid has a molecular weight of 240.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-(4-methylphenoxy)butanedioic acid is sourced from PubChem (CID 69002771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).