NP-MRD: Showing NP-Card for 1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate (NP0219645)

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Record Information

Version

2.0

Created at

2022-09-05 20:42:39 UTC

Updated at

2022-09-05 20:42:40 UTC

NP-MRD ID

NP0219645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate

Description

1-{2-[Hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review very few articles have been published on 1-{2-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222422D          

 29 31  0  0  0  0            999 V2000
   -6.1283   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -5.6645    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.4509    2.6270    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    2.4225    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760    1.1876    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    0.1492    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -1.1012    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.3722    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -2.6895    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -3.3218    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -3.0651   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -4.0647   -0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -1.9492   -0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.8216   -1.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1942   -1.5696   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.8132   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.1630   -0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.5933   -1.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6764    0.8936   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -0.0520   -0.9750 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4057    0.1643    0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1530   -1.0147    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.6835    0.9660 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1111    1.9608    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    2.6536    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    2.4909    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088    1.5918    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    1.4268    4.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.9315    2.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -0.3239    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    0.9428   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6753    3.7181    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1920    2.0762    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4781    2.2474    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    0.2795    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988   -1.9038    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -3.3842    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -4.4186    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -2.8112   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -2.3729   -3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.5929   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.6717   -3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -1.1987   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    1.6399   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.2161   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.2669   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.9183    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -1.5607    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.0409    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342    1.6848   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    2.6005    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365    3.3264    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.0265    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.4437   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    1.7214   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 18 16  1  0
 27 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  6
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  6
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
M  END


  Mrv1652309052222422D          

 29 31  0  0  0  0            999 V2000
   -6.1283   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -5.6645    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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=CC(=O)OC(C)C(=O)C2CC2C(O)C2CC=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3

> <INCHI_KEY>
XGNLXIVLBLLTIG-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39937099351305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
3.215391879666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.14934734832623

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884250914372764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2823129983168586

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
105.59510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.439 -12.114   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.439 -10.574   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.106  -9.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.106  -8.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.772  -7.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.438  -8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.105  -7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.771  -8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437  -7.494   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.437  -5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.104  -8.264   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.770  -7.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -8.264   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.564  -9.804   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.897  -7.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437  -7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771  -8.264   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.771  -9.804   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.105  -7.494   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.772  -5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.772  -7.494   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.106  -8.264   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.438  -8.264   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.438  -9.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.772 -10.574   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21                                                       
CONECT   28    6   29                                                       
CONECT   29   28    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
1-{2-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

1-{2-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC(=O)OC(C)C(=O)C2CC2C(O)C2CC=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3

InChI Key

XGNLXIVLBLLTIG-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 cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Dihydropyranone
Fatty acid ester
Alpha-acyloxy ketone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.22	ChemAxon
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.6 m³·mol⁻¹	ChemAxon
Polarizability	40.4 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

75011041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate (NP0219645)

MOL for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D MOL for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D SDF for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

PDB for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D PDB for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

SMILES for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

INCHI for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

Structure for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D Structure for NP0219645 (1-{2-[hydroxy(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl}-1-oxopropan-2-yl 3-(4-methoxyphenyl)prop-2-enoate)