NP-MRD: Showing NP-Card for 5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate (NP0175888)

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Record Information

Version

2.0

Created at

2022-09-03 13:27:43 UTC

Updated at

2022-09-03 13:27:44 UTC

NP-MRD ID

NP0175888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate

Description

5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl acetate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). 5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate is found in Cryptomeria japonica. 5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
    5.5424   -3.4121    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -2.9447    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -3.7139    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -1.6102    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.1542    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -0.6472    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.1959    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    0.3392   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.3934   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.9136   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.9854   -3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    1.3420   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    1.8583   -2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.9522   -4.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    2.2867   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    2.1999   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727    2.6288   -0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.6831   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    1.2519   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.7617    0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.2495    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.7417    3.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -1.1894    2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.6789    3.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   -4.4865    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468   -2.8480    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -3.1860   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.6259   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    0.0757   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    2.3061   -4.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    2.6882   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    1.9207   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    1.6114    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.1011    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.7931    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -2.0206    3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 23  5  1  0
 20  8  1  0
 19 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
 21 34  1  0
 22 35  1  0
 24 36  1  0
  9 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv1533004191515182D          

 24 26  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-8(18)23-15-4-9(2-3-11(15)20)14-7-13(22)17-12(21)5-10(19)6-16(17)24-14/h2-7,19-21H,1H3

> <INCHI_KEY>
NHMQFXVUBRIQLN-UHFFFAOYSA-N

> <FORMULA>
C17H12O7

> <MOLECULAR_WEIGHT>
328.276

> <EXACT_MASS>
328.058302726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.94988497590822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl acetate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9639501079999993

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.158821043065407

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577177185742438

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7831689630232015

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
84.0463

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   12                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl acetic acid	Generator

Chemical Formula

C₁₇H₁₂O₇

Average Mass

328.2760 Da

Monoisotopic Mass

328.05830 Da

IUPAC Name

5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl acetate

Traditional Name

5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C17H12O7/c1-8(18)23-15-4-9(2-3-11(15)20)14-7-13(22)17-12(21)5-10(19)6-16(17)24-14/h2-7,19-21H,1H3

InChI Key

NHMQFXVUBRIQLN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptomeria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Phenol ester
Benzopyran
1-benzopyran
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.15	ALOGPS
logP	2.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.05 m³·mol⁻¹	ChemAxon
Polarizability	31.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate (NP0175888)

MOL for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

3D MOL for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

3D SDF for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

3D-SDF for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

PDB for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

3D PDB for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

SMILES for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

INCHI for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

Structure for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)

3D Structure for NP0175888 (5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl acetate)