phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate

C16H16O3 — CID 10978067

IUPACphenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESC[C@@H](C(=O)Oc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H16O3/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15-/m1/s1
InChIKeyIZRCYFDORVIRRW-IUODEOHRSA-N
MW256.30 g/mol
LogP2.96
Rot. Bonds4

About phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate

phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 10978067) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namephenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID10978067
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namephenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESC[C@@H](C(=O)Oc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H16O3/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15-/m1/s1
InChIKeyIZRCYFDORVIRRW-IUODEOHRSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.96
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 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200138
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
phenyl 3-bromo-2-methylpentanoate
CID 151877652
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
phenyl (2S)-2-methoxypropanoate
CID 12621314
1,2-diphenylethane-1,2-diol
CID 159073808

Frequently Asked Questions

What is the IUPAC name of phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate (CID 10978067) is phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate is C[C@@H](C(=O)Oc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is IZRCYFDORVIRRW-IUODEOHRSA-N. The full InChI is InChI=1S/C16H16O3/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15-/m1/s1.
What are the key properties of phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 256.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10978067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).