NP-MRD: Showing NP-Card for 2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate (NP0320457)

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Record Information

Version

2.0

Created at

2022-09-11 22:06:57 UTC

Updated at

2022-09-11 22:06:57 UTC

NP-MRD ID

NP0320457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate

Description

2-{[(5-Hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-hexahydrofuro[3,2-b]furan-3-yl acetate belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. 2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate is found in Goniothalamus cheliensis. Based on a literature review very few articles have been published on 2-{[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-hexahydrofuro[3,2-b]furan-3-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122200062D          

 39 44  0  0  0  0            999 V2000
   -5.1808   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    0.8205    0.0000 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -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 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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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 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    0.8250    0.0000 C   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
    3.5724   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
   -2.8579   -1.6500    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 34  1  0  0  0  0
 34 35  2  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
 34 39  1  0  0  0  0
M  END


  Mrv1652309122200062D          

 39 44  0  0  0  0            999 V2000
   -5.1808   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    0.8205    0.0000 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -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 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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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 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    0.8250    0.0000 C   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
    3.5724   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
   -2.8579   -1.6500    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 34  1  0  0  0  0
 34 35  2  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
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC2CC(=O)OC12)C(OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O9/c1-16(31)35-30-28-24(15-25(34)39-28)38-29(30)27(18-10-6-3-7-11-18)36-19-12-20(32)26-21(33)14-22(37-23(26)13-19)17-8-4-2-5-9-17/h2-13,22,24,27-30,32H,14-15H2,1H3

> <INCHI_KEY>
JVHLWFBWUANMQY-UHFFFAOYSA-N

> <FORMULA>
C30H26O9

> <MOLECULAR_WEIGHT>
530.529

> <EXACT_MASS>
530.157682417

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.728277549439895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-hexahydrofuro[3,2-b]furan-3-yl acetate

> <JCHEM_LOGP>
4.529763999333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.913762348573538

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.671027486480382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0847707666496005

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
134.8572

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2H-furo[3,2-b]furan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.671  -1.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.526  -2.609   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.847  -4.115   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.062  -2.133   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.742  -0.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.772   0.518   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.278   0.838   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.439   2.370   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.773   3.140   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.032   2.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.002   1.852   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.496   1.532   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  -3.080   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   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24   32                                                       
CONECT   32   31   20   33                                                  
CONECT   33   32                                                            
CONECT   34   14   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-{[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-hexahydrofuro[3,2-b]furan-3-yl acetic acid	Generator

Chemical Formula

C₃₀H₂₆O₉

Average Mass

530.5290 Da

Monoisotopic Mass

530.15768 Da

IUPAC Name

2-{[(5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-hexahydrofuro[3,2-b]furan-3-yl acetate

Traditional Name

2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2H-furo[3,2-b]furan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC2CC(=O)OC12)C(OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H26O9/c1-16(31)35-30-28-24(15-25(34)39-28)38-29(30)27(18-10-6-3-7-11-18)36-19-12-20(32)26-21(33)14-22(37-23(26)13-19)17-8-4-2-5-9-17/h2-13,22,24,27-30,32H,14-15H2,1H3

InChI Key

JVHLWFBWUANMQY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Goniothalamus cheliensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

5-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Furofuran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Gamma butyrolactone
Monosaccharide
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Tetrahydrofuran
Carboxylic acid ester
Lactone
Ketone
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	4.53	ChemAxon
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.86 m³·mol⁻¹	ChemAxon
Polarizability	53.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73805551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate (NP0320457)

MOL for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

3D MOL for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

3D SDF for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

3D-SDF for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

PDB for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

3D PDB for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

SMILES for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

INCHI for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

Structure for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)

3D Structure for NP0320457 (2-{[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy](phenyl)methyl}-5-oxo-tetrahydro-2h-furo[3,2-b]furan-3-yl acetate)