NP-MRD: Showing NP-Card for 1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate (NP0296581)

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Record Information

Version

2.0

Created at

2022-09-10 06:14:39 UTC

Updated at

2022-09-10 06:14:40 UTC

NP-MRD ID

NP0296581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate

Description

1-(2H-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate is found in Piper hymenophyllum. 1-(2H-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514282D          

 30 32  0  0  0  0            999 V2000
   -2.0862   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -4.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -2.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.3753    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 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
    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
    2.8579   -1.6500    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
    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
    0.0000    0.8250    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
    0.8860    2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.4871   -4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -5.2736    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.7756   -1.6166   -2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -1.1689   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -1.8211   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -0.7868   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -0.4390   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.5377    0.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4714    1.6165   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    2.4070   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -0.0740    1.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7349    1.0702    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.5380    0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5071    0.5850   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    0.6443   -2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    1.8835   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -0.3142   -2.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.0747    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.4874    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -1.9688    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -2.0411    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -1.6246    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -1.1426   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222   -1.7920   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763   -2.6170    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -2.4717    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    1.1193    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    2.1004    2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    3.0990    2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.7786    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -0.2095    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -0.5280    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -1.0884   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -2.4843   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -0.3055   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.6399   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -2.1337   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.9469   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    2.8553   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    3.2850   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.9462   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.8747    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    0.8938    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.1384    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.9978    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.3809   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.9651   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    1.9212   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.7380   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.4396    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -2.2941    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.8250   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053   -2.2318    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863   -3.6512    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    2.7028    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.6502    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.8171    3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.2600    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 25  1  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
 29  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
  6 25  1  0
 21 16  1  0
 20 19  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
  3 34  1  0
  3 35  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  6
 14 45  1  0
 14 46  1  0
 14 47  1  0
 17 48  1  0
 18 49  1  0
 23 51  1  0
 23 52  1  0
 21 50  1  0
M  END


  Mrv1533004171514282D          

 30 32  0  0  0  0            999 V2000
   -2.0862   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -4.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -2.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.3753    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 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
    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
    2.8579   -1.6500    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
    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
    0.0000    0.8250    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
    0.8860    2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.4871   -4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -5.2736    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C(CC=C)=CC1(OC)C(C)C(OC(C)=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-6-7-17-12-23(27-5,21(26-4)11-18(17)25)14(2)22(30-15(3)24)16-8-9-19-20(10-16)29-13-28-19/h6,8-12,14,22H,1,7,13H2,2-5H3

> <INCHI_KEY>
ZLKMSKWHUILKHU-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.454

> <EXACT_MASS>
414.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.585830515559735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.0962935293333333

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.032975878125992

> <JCHEM_POLAR_SURFACE_AREA>
80.29

> <JCHEM_REFRACTIVITY>
111.45830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -3.894  -3.421   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.355  -3.368   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.539  -4.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.262  -6.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.446  -7.339   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.169  -8.699   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.093  -7.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.816  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.277  -3.759   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.661  -4.434   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.654   3.816   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.185   3.977   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.812   2.570   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.909  -8.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.448  -8.538   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.264  -9.844   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10   12                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   19                                                       
CONECT   28    7   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
1-(2H-1,3-Benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetic acid	Generator

Chemical Formula

C₂₃H₂₆O₇

Average Mass

414.4540 Da

Monoisotopic Mass

414.16785 Da

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(CC=C)=CC1(OC)C(C)C(OC(C)=O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C23H26O7/c1-6-7-17-12-23(27-5,21(26-4)11-18(17)25)14(2)22(30-15(3)24)16-8-9-19-20(10-16)29-13-28-19/h6,8-12,14,22H,1,7,13H2,2-5H3

InChI Key

ZLKMSKWHUILKHU-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 hymenophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzodioxole
Benzenoid
Vinylogous ester
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	3.2	ALOGPS
logP	3.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.46 m³·mol⁻¹	ChemAxon
Polarizability	42.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate (NP0296581)

MOL for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D MOL for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D SDF for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D-SDF for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

PDB for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D PDB for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

SMILES for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

INCHI for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

Structure for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D Structure for NP0296581 (1-(2h-1,3-benzodioxol-5-yl)-2-[1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)