(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one

C13H12O3 — CID 102159683

IUPAC(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
SMILESO=C1C=C[C@@H]([C@@H](O)/C=C/c2ccccc2)O1
InChIInChI=1S/C13H12O3/c14-11(12-8-9-13(15)16-12)7-6-10-4-2-1-3-5-10/h1-9,11-12,14H/b7-6+/t11-,12-/m0/s1
InChIKeyGKFWACHUTQEREG-KZQRZKTQSA-N
MW216.24 g/mol
LogP1.54
Rot. Bonds3

About (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one

(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one (PubChem CID 102159683) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
PubChem CID102159683
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
SMILESO=C1C=C[C@@H]([C@@H](O)/C=C/c2ccccc2)O1
InChIInChI=1S/C13H12O3/c14-11(12-8-9-13(15)16-12)7-6-10-4-2-1-3-5-10/h1-9,11-12,14H/b7-6+/t11-,12-/m0/s1
InChIKeyGKFWACHUTQEREG-KZQRZKTQSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]-1-phenylpropyl] (E)-3-phenylprop-2-enoate
CID 102191998
(2S,3S)-3-hydroxy-2-[(E,2R,4R,6S)-2,4,6-trihydroxy-8-phenyloct-7-enyl]-2,3-dihydropyran-6-one
CID 127030351
(E,1R)-1-[(2R,3R)-3-methyloxiran-2-yl]-3-phenylprop-2-en-1-ol
CID 10797753
(E,1R)-3-phenyl-1-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-en-1-ol
CID 12035677
(2R)-2-[(E,2R,4S)-2,4-dihydroxy-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
CID 101052038
3-phenylprop-2-ene-1,1-diol
CID 54432533
2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
CID 54691192
(2R)-2-[(S)-(2-hydroxyanilino)-phenylmethyl]-2H-furan-5-one
CID 100993377
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(E,1R)-1-[(1R)-cyclohex-2-en-1-yl]-3-phenylprop-2-en-1-ol
CID 11413243
(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
CID 11224621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one (CID 102159683) is (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one is O=C1C=C[C@@H]([C@@H](O)/C=C/c2ccccc2)O1.
What is the InChIKey of (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one?
The InChIKey is GKFWACHUTQEREG-KZQRZKTQSA-N. The full InChI is InChI=1S/C13H12O3/c14-11(12-8-9-13(15)16-12)7-6-10-4-2-1-3-5-10/h1-9,11-12,14H/b7-6+/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one?
(2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one is sourced from PubChem (CID 102159683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).