NP-MRD: Showing NP-Card for methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (NP0229335)

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Record Information

Version

2.0

Created at

2022-09-06 09:20:49 UTC

Updated at

2022-09-06 09:20:49 UTC

NP-MRD ID

NP0229335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Description

Methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514502D          

 33 35  0  0  0  0            999 V2000
   -4.6569   -2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -4.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -3.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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    9.1980    1.1859    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4747    0.6816    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    0.0694   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.7504   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.1449   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.2091   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.7489   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -1.0000   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.3587   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.9472   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    1.1054    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    0.5430   -0.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0537   -0.8701    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.5330   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    0.5126   -1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.5843   -1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6154   -0.7547   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562   -1.1287   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3582   -0.2485    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1780   -2.5229   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974    1.1722    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    1.3904    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    2.8678    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    1.0421    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9620    1.7992   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    2.4166    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6926   -1.9517   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8630   -2.4011    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9584   -1.0936   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   -2.0715    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -1.9548   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -1.5377    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0521   -1.0227   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    1.8339   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -1.8567   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -2.8246   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    2.0022    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -1.4369    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.8865    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413    1.2536   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351   -1.4581   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7234    0.6762   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3461   -3.2045   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0
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 31 21  1  0
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 29 59  1  0
 19 49  1  0
M  END


  Mrv1533004241514502D          

 33 35  0  0  0  0            999 V2000
   -4.6569   -2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6302   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6046   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1794   -1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6495   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -4.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -3.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
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  8  9  1  4  0  0  0
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  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC=C(C(=O)OC)C(C)=CC=CC1=CC=C2OCC3(OC(OC3(C)C)C=C(C)C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O7/c1-17(2)13-23-32-25(4,5)26(33-23)16-30-21-12-11-19(14-22(21)31-26)10-8-9-18(3)20(15-28-6)24(27)29-7/h8-15,23H,16H2,1-7H3

> <INCHI_KEY>
UKZBFRLDRGPOEJ-UHFFFAOYSA-N

> <FORMULA>
C26H32O7

> <MOLECULAR_WEIGHT>
456.535

> <EXACT_MASS>
456.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.21015337003957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.536554139333333

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.000220724435554

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
126.9941

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.693  -5.491   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.202  -5.877   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.123  -4.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.632  -5.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.552  -4.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.061  -4.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.982  -3.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.509  -3.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.588  -2.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.176  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.256  -0.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.747  -0.441   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.826   0.657   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.317   0.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.729  -1.212   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.917  -0.232   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.216  -1.060   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.830  -2.551   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.293  -2.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.210  -4.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.935  -3.370   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.648  -0.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.854  -1.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.287  -0.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.626  -2.977   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.649  -2.311   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.158  -1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.079  -3.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.964  -2.581   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.220  -6.647   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.299  -7.746   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.729  -7.033   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.317  -8.517   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   26                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15   27                                                       
CONECT   27   26   12   28                                                  
CONECT   28   27    9                                                       
CONECT   29    5                                                            
CONECT   30    4   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid	Generator

Chemical Formula

C₂₆H₃₂O₇

Average Mass

456.5350 Da

Monoisotopic Mass

456.21480 Da

IUPAC Name

methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Traditional Name

methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

CAS Registry Number

Not Available

SMILES

COC=C(C(=O)OC)C(C)=CC=CC1=CC=C2OCC3(OC(OC3(C)C)C=C(C)C)OC2=C1

InChI Identifier

InChI=1S/C26H32O7/c1-17(2)13-23-32-25(4,5)26(33-23)16-30-21-12-11-19(14-22(21)31-26)10-8-9-18(3)20(15-28-6)24(27)29-7/h8-15,23H,16H2,1-7H3

InChI Key

UKZBFRLDRGPOEJ-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 styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Alkyl aryl ether
Ketal
Fatty acid ester
Para-dioxin
Fatty acyl
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Meta-dioxolane
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	4.5	ALOGPS
logP	5.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.99 m³·mol⁻¹	ChemAxon
Polarizability	50.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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 methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (NP0229335)

MOL for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D MOL for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D SDF for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D-SDF for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

PDB for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D PDB for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

SMILES for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

INCHI for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

Structure for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D Structure for NP0229335 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)