[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate

C15H22O4 — CID 118379236

IUPAC[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H22O4/c1-15(2,3)14(18)19-10-9-12(16)13(17)11-7-5-4-6-8-11/h4-8,12-13,16-17H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyPLPMWFAOHGYIPO-STQMWFEESA-N
MW266.34 g/mol
LogP2.06
Rot. Bonds5

About [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate

[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate (PubChem CID 118379236) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
PubChem CID118379236
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H22O4/c1-15(2,3)14(18)19-10-9-12(16)13(17)11-7-5-4-6-8-11/h4-8,12-13,16-17H,9-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyPLPMWFAOHGYIPO-STQMWFEESA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
[5-(2-chlorophenyl)-3,4-dihydroxypentyl] 2,2-dimethylpropanoate
CID 90018911
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate
CID 87797111
3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate
CID 175999941
1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol
CID 174766499
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
(1R,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentane-1,2,3-triol
CID 10853609
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
(4-hydroxy-3-phenylhexyl) N-tert-butylcarbamate
CID 170945298

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate (CID 118379236) is [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC[C@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate?
The InChIKey is PLPMWFAOHGYIPO-STQMWFEESA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,3)14(18)19-10-9-12(16)13(17)11-7-5-4-6-8-11/h4-8,12-13,16-17H,9-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate?
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate has a molecular weight of 266.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118379236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).