methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate

C12H16O4 — CID 11984349

IUPACmethyl (3R)-3-hydroxy-4-phenylmethoxybutanoate
SMILESCOC(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C12H16O4/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1
InChIKeyCCZLIOHIMSFAIF-LLVKDONJSA-N
MW224.26 g/mol
LogP1.13
Rot. Bonds6

About methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate

methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate (PubChem CID 11984349) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-4-phenylmethoxybutanoate
PubChem CID11984349
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (3R)-3-hydroxy-4-phenylmethoxybutanoate
SMILESCOC(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C12H16O4/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1
InChIKeyCCZLIOHIMSFAIF-LLVKDONJSA-N
XLogP1.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate?
The IUPAC name of methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate (CID 11984349) is methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate?
The canonical SMILES for methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate is COC(=O)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate?
The InChIKey is CCZLIOHIMSFAIF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate?
methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate has a molecular weight of 224.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-4-phenylmethoxybutanoate is sourced from PubChem (CID 11984349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).