NP-MRD: Showing NP-Card for methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate (NP0143928)

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Record Information

Version

2.0

Created at

2022-09-01 22:47:14 UTC

Updated at

2022-09-01 22:47:14 UTC

NP-MRD ID

NP0143928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate

Description

Cyathiformine C belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate is found in Pseudoclitocybe cyathiformis. Based on a literature review very few articles have been published on Cyathiformine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.5642   -1.1023    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.0551    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.4295    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    0.0295   -0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0946    0.7322   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.1710   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.9429    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.3607    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    2.3293    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    3.0608    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -1.3048    0.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6937   -1.8259    1.0270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -1.7928    0.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0325   -3.1414    0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.4571   -0.4859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4840   -1.9297   -1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    0.5878   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    1.6099   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.1565    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.7474   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -1.4835    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.5969    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    0.3795   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.8224   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    3.1064    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    4.0313   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    2.4633   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.6939   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.1947    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -3.2827    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.9760   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.7494   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976    1.8309   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    0.2721   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    0.5225   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 15  4  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  6
  5 24  1  0
 11 28  1  6
 13 29  1  1
 14 30  1  0
 15 31  1  1
 16 32  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END


  Mrv1652309022200472D          

 20 20  0  0  1  0            999 V2000
    0.0000   -2.4750    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
   -0.7145   -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  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(=C)O[C@@H]1C=C([C@H](Cl)[C@@H](O)[C@H]1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClO7/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,14-15H,1H2,2-3H3/t7-,8+,9+,10-/m1/s1

> <INCHI_KEY>
YQJPPQJZNBQQCU-XFWSIPNHSA-N

> <FORMULA>
C12H15ClO7

> <MOLECULAR_WEIGHT>
306.7

> <EXACT_MASS>
306.0506305

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.364253946446986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3R,4R,5S,6S)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.19967047999999998

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16858425572988

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.741983869592904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.635728158903964

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
68.5057

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,4R,5S,6S)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -6.668  -5.390   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4   16                                                  
CONECT   16   15                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅ClO₇

Average Mass

306.7000 Da

Monoisotopic Mass

306.05063 Da

IUPAC Name

methyl (3R,4R,5S,6S)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate

Traditional Name

methyl (3R,4R,5S,6S)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C(=C)O[C@@H]1C=C([C@H](Cl)[C@@H](O)[C@H]1O)C(=O)OC

InChI Identifier

InChI=1S/C12H15ClO7/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,14-15H,1H2,2-3H3/t7-,8+,9+,10-/m1/s1

InChI Key

YQJPPQJZNBQQCU-XFWSIPNHSA-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
Pseudoclitocybe cyathiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Cyclitol or derivatives
Dicarboxylic acid or derivatives
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
1,2-diol
Secondary alcohol
Halohydrin
Chlorohydrin
Carboxylic acid ester
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl chloride
Alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.57	ALOGPS
logP	0.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.51 m³·mol⁻¹	ChemAxon
Polarizability	28.36 Å³	ChemAxon
Number of Rings	1	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

8148053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9972461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate (NP0143928)

MOL for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

3D MOL for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

3D SDF for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

3D-SDF for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

PDB for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

3D PDB for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

SMILES for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

INCHI for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

Structure for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)

3D Structure for NP0143928 (methyl (3r,4r,5s,6s)-6-chloro-4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate)