[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate

C12H16O4 — CID 10585224

IUPAC[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C12H16O4/c1-9(13)16-8-12(15)11(14)7-10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyLFRFPEGXRQOQQJ-VXGBXAGGSA-N
MW224.26 g/mol
LogP0.51
Rot. Bonds5

About [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate

[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate (PubChem CID 10585224) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
PubChem CID10585224
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C12H16O4/c1-9(13)16-8-12(15)11(14)7-10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyLFRFPEGXRQOQQJ-VXGBXAGGSA-N
XLogP0.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
CID 46930895
[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
CID 160831000
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
benzyl acetate
CID 8785
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
[(2S)-2-phenylpropyl] acetate
CID 10261650
[5-hydroxy-2-(2-phenylethyl)pentyl] acetate
CID 139794591

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate?
The IUPAC name of [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate (CID 10585224) is [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate.
What is the SMILES notation for [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate?
The canonical SMILES for [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate is CC(=O)OC[C@@H](O)[C@H](O)Cc1ccccc1.
What is the InChIKey of [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate?
The InChIKey is LFRFPEGXRQOQQJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(13)16-8-12(15)11(14)7-10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate?
[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate is sourced from PubChem (CID 10585224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).