NP-MRD: Showing NP-Card for [5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate (NP0222968)

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Record Information

Version

2.0

Created at

2022-09-06 00:56:13 UTC

Updated at

2022-09-06 00:56:13 UTC

NP-MRD ID

NP0222968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate

Description

[5,6-Bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. [5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate is found in Piper kadsura and Uvaria ferruginea. [5,6-Bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -3.9784   -2.2463   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -1.3072   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.3106   -1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -1.4810   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.5436    0.7104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3813   -1.1620    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.1048    3.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.4226    3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    0.1631    2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.8413    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.2496    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.7221    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.6757    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.1603    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    0.6956    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603    0.2161   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   -0.8276   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.3487   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -0.8687   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.1411    0.7386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7621    1.4342    0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.8273   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    3.1503   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.9701   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -2.9990   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -2.8167   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -1.7441   -3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    0.2327    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -1.6931    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -1.5750    3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -0.4114    4.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    0.8131    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.8754    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.5286    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    0.6459   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745   -1.2114   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.1614   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.2903   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.3952    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    3.4202   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    3.2429   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    3.9150   -0.8127 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20  5  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  6
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  6
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END


  Mrv1533004231518452D          

 24 25  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 O   0  0  0  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
   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    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
   -3.5724   -1.2375    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C=CC=C(COC(=O)C2=CC=CC=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-12(19)23-16-10-6-9-15(17(16)24-13(2)20)11-22-18(21)14-7-4-3-5-8-14/h3-10,16-17H,11H2,1-2H3

> <INCHI_KEY>
QKUQVZOCGPQPCS-UHFFFAOYSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.336

> <EXACT_MASS>
330.1103383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16571059055141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.133902247

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.499453796360127

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
86.74390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    9    5   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
[5,6-Bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoic acid	Generator

Chemical Formula

C₁₈H₁₈O₆

Average Mass

330.3360 Da

Monoisotopic Mass

330.11034 Da

IUPAC Name

[5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate

Traditional Name

[5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C=CC=C(COC(=O)C2=CC=CC=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C18H18O6/c1-12(19)23-16-10-6-9-15(17(16)24-13(2)20)11-22-18(21)14-7-4-3-5-8-14/h3-10,16-17H,11H2,1-2H3

InChI Key

QKUQVZOCGPQPCS-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
Piper kadsura	LOTUS Database	35616633
Uvaria ferruginea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	2.81	ALOGPS
logP	2.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.74 m³·mol⁻¹	ChemAxon
Polarizability	33.17 Å³	ChemAxon
Number of Rings	2	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

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BiGG ID

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for [5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate (NP0222968)

MOL for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

3D MOL for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

3D SDF for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

3D-SDF for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

PDB for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

3D PDB for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

SMILES for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

INCHI for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

Structure for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)

3D Structure for NP0222968 ([5,6-bis(acetyloxy)cyclohexa-1,3-dien-1-yl]methyl benzoate)