(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid

C16H21ClO6 — CID 124869683

IUPAC(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid
SMILESCc1cc(OC(=O)[C@H](C)[C@@H](O)[C@](C)(CO)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C16H21ClO6/c1-8-5-11(6-9(2)12(8)17)23-14(20)10(3)13(19)16(4,7-18)15(21)22/h5-6,10,13,18-19H,7H2,1-4H3,(H,21,22)/t10-,13-,16+/m1/s1
InChIKeyXRWNNYSQAUNBGV-ZXIHIIQKSA-N
MW344.79 g/mol
LogP1.94
Rot. Bonds6

About (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid

(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 124869683) has the molecular formula C16H21ClO6 and a molecular weight of 344.79 g/mol. Its IUPAC name is (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid
PubChem CID124869683
Molecular FormulaC16H21ClO6
Molecular Weight344.79 g/mol
Exact Mass344.10
IUPAC Name(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid
SMILESCc1cc(OC(=O)[C@H](C)[C@@H](O)[C@](C)(CO)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C16H21ClO6/c1-8-5-11(6-9(2)12(8)17)23-14(20)10(3)13(19)16(4,7-18)15(21)22/h5-6,10,13,18-19H,7H2,1-4H3,(H,21,22)/t10-,13-,16+/m1/s1
InChIKeyXRWNNYSQAUNBGV-ZXIHIIQKSA-N
XLogP1.94
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid (CID 124869683) is (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid is Cc1cc(OC(=O)[C@H](C)[C@@H](O)[C@](C)(CO)C(=O)O)cc(C)c1Cl.
What is the InChIKey of (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is XRWNNYSQAUNBGV-ZXIHIIQKSA-N. The full InChI is InChI=1S/C16H21ClO6/c1-8-5-11(6-9(2)12(8)17)23-14(20)10(3)13(19)16(4,7-18)15(21)22/h5-6,10,13,18-19H,7H2,1-4H3,(H,21,22)/t10-,13-,16+/m1/s1.
What are the key properties of (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid?
(2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 344.79 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-(4-chloro-3,5-dimethylphenoxy)-3-hydroxy-2-(hydroxymethyl)-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 124869683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).