(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate

C18H20O3 — CID 12561810

IUPAC(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCc1cccc(C)c1OC(=O)[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-12-8-7-9-13(2)17(12)21-18(20)14(3)16(19)15-10-5-4-6-11-15/h4-11,14,16,19H,1-3H3/t14-,16-/m1/s1
InChIKeyLJBXGBNQMYOQJK-GDBMZVCRSA-N
MW284.36 g/mol
LogP3.58
Rot. Bonds4

About (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate

(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 12561810) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID12561810
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCc1cccc(C)c1OC(=O)[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-12-8-7-9-13(2)17(12)21-18(20)14(3)16(19)15-10-5-4-6-11-15/h4-11,14,16,19H,1-3H3/t14-,16-/m1/s1
InChIKeyLJBXGBNQMYOQJK-GDBMZVCRSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
(2,6-dimethylphenyl) 2-bromopropanoate
CID 167289802
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
(2,6-dimethylphenyl) 2-(diethylamino)-2-phenylacetate
CID 16393
[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200141
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
[2-[di(propan-2-yl)carbamoyl]-4-hydroxy-6-trimethylsilylphenyl] (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10814277
1,2-diphenylethane-1,2-diol
CID 159073808
(2-chloro-6-methylphenyl) 3-hydroxy-2-phenyl-3-pyridin-3-ylpropanoate
CID 143158192

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate (CID 12561810) is (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate is Cc1cccc(C)c1OC(=O)[C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is LJBXGBNQMYOQJK-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-8-7-9-13(2)17(12)21-18(20)14(3)16(19)15-10-5-4-6-11-15/h4-11,14,16,19H,1-3H3/t14-,16-/m1/s1.
What are the key properties of (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 284.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 12561810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).