NP-MRD: Showing NP-Card for 4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate (NP0259870)

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Record Information

Version

2.0

Created at

2022-09-08 01:52:38 UTC

Updated at

2022-09-08 01:52:38 UTC

NP-MRD ID

NP0259870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate

Description

4-[5-Chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on 4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082203522D          

 41 44  0  0  0  0            999 V2000
   -0.8575   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    3.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  4  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 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
 32 37  1  0  0  0  0
 19 38  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
  7 41  1  0  0  0  0
M  END


  Mrv1652309082203522D          

 41 44  0  0  0  0            999 V2000
   -0.8575   -3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    3.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  4  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 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
 32 37  1  0  0  0  0
 19 38  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
  7 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)OC(=O)C(OC)C4=CC=CC=C4)=C3C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C32H33ClO8/c1-7-17(2)13-14-21-15-22-23(16-39-21)25-24(30(36)41-32(25,5)29(35)26(22)33)27(34)18(3)19(4)40-31(37)28(38-6)20-11-9-8-10-12-20/h8-19,28H,7H2,1-6H3

> <INCHI_KEY>
JLOJAJHRUNYSHQ-UHFFFAOYSA-N

> <FORMULA>
C32H33ClO8

> <MOLECULAR_WEIGHT>
581.06

> <EXACT_MASS>
580.1863957

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.2180982357559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate

> <JCHEM_LOGP>
5.608689796666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.605005762338656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.18406780684849

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
156.67189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl methoxy(phenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.601  -6.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.672  -5.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.271  -4.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.799  -4.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.342  -3.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.941  -1.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.012  -0.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.611   1.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.318   2.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.281   3.664   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -1.809   3.855   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       0.648   4.892   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.049   6.311   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.177   4.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.729   6.175   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.341   5.710   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.659   4.914   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.078   5.513   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.310   3.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.318   2.250   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.814   0.795   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.830   2.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.334   3.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.839   1.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.334  -0.078   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.351   1.668   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.359   0.504   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.855  -0.951   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.871   0.795   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.375   2.250   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.888   2.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.879  -0.369   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.392  -0.078   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.400  -1.242   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.896  -2.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.383  -2.988   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.375  -1.824   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.776   3.283   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.847   2.055   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.446   0.636   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.517  -0.592   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   38                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   19   14   39                                                  
CONECT   39   38    9   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    7                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
4-[5-Chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxo-6H,6ah,8H-furo[2,3-H]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetic acid	Generator

Chemical Formula

C₃₂H₃₃ClO₈

Average Mass

581.0600 Da

Monoisotopic Mass

580.18640 Da

IUPAC Name

4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxo-6H,6aH,8H-furo[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate

Traditional Name

4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl methoxy(phenyl)acetate

CAS Registry Number

Not Available

SMILES

CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)OC(=O)C(OC)C4=CC=CC=C4)=C3C2=CO1

InChI Identifier

InChI=1S/C32H33ClO8/c1-7-17(2)13-14-21-15-22-23(16-39-21)25-24(30(36)41-32(25,5)29(35)26(22)33)27(34)18(3)19(4)40-31(37)28(38-6)20-11-9-8-10-12-20/h8-19,28H,7H2,1-6H3

InChI Key

JLOJAJHRUNYSHQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Cyclohexenone
Alpha-acyloxy ketone
Pyran
Dicarboxylic acid or derivatives
2-furanone
Alpha-haloketone
Alpha-chloroketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
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	5.61	ChemAxon
pKa (Strongest Acidic)	17.61	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.67 m³·mol⁻¹	ChemAxon
Polarizability	60.22 Å³	ChemAxon
Number of Rings	4	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

76021213

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate (NP0259870)

MOL for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

3D MOL for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

3D SDF for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

3D-SDF for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

PDB for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

3D PDB for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

SMILES for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

INCHI for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

Structure for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)

3D Structure for NP0259870 (4-[5-chloro-6a-methyl-3-(3-methylpent-1-en-1-yl)-6,8-dioxofuro[2,3-h]isochromen-9-yl]-3-methyl-4-oxobutan-2-yl 2-methoxy-2-phenylacetate)