[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate

C21H26O3 — CID 16751051

IUPAC[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
SMILESC[C@H](O)C[C@H](CCc1ccccc1)OC(=O)CCc1ccccc1
InChIInChI=1S/C21H26O3/c1-17(22)16-20(14-12-18-8-4-2-5-9-18)24-21(23)15-13-19-10-6-3-7-11-19/h2-11,17,20,22H,12-16H2,1H3/t17-,20-/m0/s1
InChIKeyNSYYAEODNFHELY-PXNSSMCTSA-N
MW326.44 g/mol
LogP3.93
Rot. Bonds9

About [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate

[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate (PubChem CID 16751051) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
PubChem CID16751051
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
SMILESC[C@H](O)C[C@H](CCc1ccccc1)OC(=O)CCc1ccccc1
InChIInChI=1S/C21H26O3/c1-17(22)16-20(14-12-18-8-4-2-5-9-18)24-21(23)15-13-19-10-6-3-7-11-19/h2-11,17,20,22H,12-16H2,1H3/t17-,20-/m0/s1
InChIKeyNSYYAEODNFHELY-PXNSSMCTSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
butan-2-yl 3-phenylpropanoate
CID 562005
tetradecan-4-yl 3-phenylpropanoate
CID 591386
dichloromethyl 3-phenylpropanoate
CID 174396202
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
[(1S)-1-dimethoxyphosphoryl-3-phenylpropyl] 3-phenylpropanoate
CID 102230089
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[1-(fluoroamino)-3-methoxypropan-2-yl] 3-phenylpropanoate
CID 153453950
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate?
The IUPAC name of [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate (CID 16751051) is [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate.
What is the SMILES notation for [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate?
The canonical SMILES for [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate is C[C@H](O)C[C@H](CCc1ccccc1)OC(=O)CCc1ccccc1.
What is the InChIKey of [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate?
The InChIKey is NSYYAEODNFHELY-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H26O3/c1-17(22)16-20(14-12-18-8-4-2-5-9-18)24-21(23)15-13-19-10-6-3-7-11-19/h2-11,17,20,22H,12-16H2,1H3/t17-,20-/m0/s1.
What are the key properties of [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate?
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate has a molecular weight of 326.44 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate is sourced from PubChem (CID 16751051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).