NP-MRD: Showing NP-Card for 3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0226165)

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Record Information

Version

1.0

Created at

2022-09-06 05:07:18 UTC

Updated at

2022-09-06 05:07:18 UTC

NP-MRD ID

NP0226165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

3A-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-tetrahydro-2H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 3A-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-tetrahydro-2H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503322D          

 51 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004201503322D          

 51 56  0  0  0  0            999 V2000
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    0.0285   -2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    0.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3024   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083   -2.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    0.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    0.7667    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 13 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC23OCC(OC(=O)C=CC4=CC=C(O)C=C4)C2OC(=O)C32OC(=O)CC2C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O17/c1-16(35)44-14-23-29(46-17(2)36)27(41)28(42)31(48-23)51-34-30(24(15-45-34)47-25(39)12-5-18-3-8-20(37)9-4-18)49-32(43)33(34)22(13-26(40)50-33)19-6-10-21(38)11-7-19/h3-12,22-24,27-31,37-38,41-42H,13-15H2,1-2H3

> <INCHI_KEY>
VZJTUABWBMICNX-UHFFFAOYSA-N

> <FORMULA>
C34H34O17

> <MOLECULAR_WEIGHT>
714.629

> <EXACT_MASS>
714.179599635

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.46208209354685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-tetrahydro-2H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.0077846990000006

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.751526225269906

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.144386455755392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6934941556059337

> <JCHEM_POLAR_SURFACE_AREA>
240.10999999999996

> <JCHEM_REFRACTIVITY>
163.5599

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.117  -5.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.053  -4.482   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.505  -4.995   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.229  -2.968   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.023  -1.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.739  -0.238   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.243   0.096   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.705   1.565   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.435   1.929   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.220   0.677   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.812   1.939   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.521   1.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.643   0.096   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.014  -0.825   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.548  -0.336   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.501   0.955   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.932  -1.224   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.477  -0.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.498  -2.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.995  -1.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.056  -2.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.621  -4.343   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.682  -5.459   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.124  -4.704   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.062  -3.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.221  -0.494   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.417  -1.807   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.919  -1.449   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.957  -3.114   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.797   0.086   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.375  -0.504   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.374   0.666   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.707  -0.227   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.178   1.980   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.675   1.621   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.846   2.622   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.564   4.136   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.734   5.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.186   4.624   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.299   5.799   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.468   3.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.298   2.109   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.663   2.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.734   4.432   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.160   2.366   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.027   3.502   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.698   0.896   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.006   1.032   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.293   2.020   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.092   3.547   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.716   1.431   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                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26   30                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   13   10   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   10   31   35                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-tetrahydro-2H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₄O₁₇

Average Mass

714.6290 Da

Monoisotopic Mass

714.17960 Da

IUPAC Name

3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-tetrahydro-2H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5H-spiro[furo[3,2-b]furan-3,2'-oxolane]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC23OCC(OC(=O)C=CC4=CC=C(O)C=C4)C2OC(=O)C32OC(=O)CC2C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C34H34O17/c1-16(35)44-14-23-29(46-17(2)36)27(41)28(42)31(48-23)51-34-30(24(15-45-34)47-25(39)12-5-18-3-8-20(37)9-4-18)49-32(43)33(34)22(13-26(40)50-33)19-6-10-21(38)11-7-19/h3-12,22-24,27-31,37-38,41-42H,13-15H2,1-2H3

InChI Key

VZJTUABWBMICNX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Disaccharide
Glycosyl compound
Isosorbide
Styrene
Furofuran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketal
Fatty acid ester
Gamma butyrolactone
Benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
1,2-diol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	1.84	ALOGPS
logP	2.01	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	240.11 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.56 m³·mol⁻¹	ChemAxon
Polarizability	68.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0226165)

MOL for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0226165 (3a-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3'-(4-hydroxyphenyl)-2,5'-dioxo-dihydro-5h-spiro[furo[3,2-b]furan-3,2'-oxolan]-6-yl 3-(4-hydroxyphenyl)prop-2-enoate)