[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate

C13H16O3 — CID 101235897

IUPAC[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-4-12(16-10(2)14)13(3,15)11-8-6-5-7-9-11/h4-9,12,15H,1H2,2-3H3/t12-,13-/m0/s1
InChIKeyVAQDVRXNVLDFKV-STQMWFEESA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds4

About [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate

[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate (PubChem CID 101235897) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
PubChem CID101235897
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-4-12(16-10(2)14)13(3,15)11-8-6-5-7-9-11/h4-9,12,15H,1H2,2-3H3/t12-,13-/m0/s1
InChIKeyVAQDVRXNVLDFKV-STQMWFEESA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
CID 101235920
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
CID 101235915
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
1,1,1-triphenylbut-3-yn-2-yl acetate
CID 101488168
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352
1,1-diphenylethylbenzene;prop-2-enamide
CID 174910563

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate (CID 101235897) is [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate is C=C[C@H](OC(C)=O)[C@@](C)(O)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate?
The InChIKey is VAQDVRXNVLDFKV-STQMWFEESA-N. The full InChI is InChI=1S/C13H16O3/c1-4-12(16-10(2)14)13(3,15)11-8-6-5-7-9-11/h4-9,12,15H,1H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate?
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate has a molecular weight of 220.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate is sourced from PubChem (CID 101235897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).