NP-MRD: Showing NP-Card for (2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate (NP0248340)

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Record Information

Version

2.0

Created at

2022-09-07 10:34:24 UTC

Updated at

2022-09-07 10:34:24 UTC

NP-MRD ID

NP0248340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate

Description

(2R)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. (2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate is found in Pinus taeda. Based on a literature review very few articles have been published on (2R)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212342D          

 29 30  0  0  1  0            999 V2000
   -0.1914   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   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
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -5.0013    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.5436    2.8635   -2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694    2.0245   -1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    1.1830   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    1.1098   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    0.2632    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.1298    0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3576   -1.2926   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.5647   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.8154   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -3.2286   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -3.6723   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.4212    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    0.2666    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    1.3406    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    1.1784    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -0.0267    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -0.0830    1.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -0.4084    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085   -0.4634    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -0.6738   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.0780    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.9243    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -0.5156    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.4256    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.4130    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409    0.4965    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    1.3868    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8487    1.4415    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    2.1438    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    3.6847   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    3.3432   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    2.3365   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    1.7290   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    0.8079   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -1.4618   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.0314    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.6619   -3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -4.3042   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -3.1687   -3.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.3332    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    1.3996    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    2.2717    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    2.0389    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -0.0228    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014   -1.4748    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    0.1711   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -2.0277    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -1.7708    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -1.2012    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -1.0305    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1521    1.5824    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2363    2.1896    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2089    0.4444    1.4190 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 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 25  3  1  0
 22 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
  6 34  1  6
  7 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
M  END


  Mrv1652309072212342D          

 29 30  0  0  1  0            999 V2000
   -0.1914   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   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
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -5.0013    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0248340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(C)=O)[C@H](COC(C)=O)CC1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-14(23)27-13-19(11-17-5-8-20(9-6-17)28-15(2)24)18-7-10-21(29-16(3)25)22(12-18)26-4/h5-10,12,19H,11,13H2,1-4H3/t19-/m0/s1

> <INCHI_KEY>
LQVWLBNZBDVKMM-IBGZPJMESA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22014036802756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate

> <JCHEM_LOGP>
2.9358788109999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895790627033833

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
104.67600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357  -6.668   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.183  -6.668   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.953  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.183  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.127  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.437   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.953  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.183   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.127   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357   4.001   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.127   5.335   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.357   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.127   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.183   6.668   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.183   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.263  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.493  -5.335   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.263  -6.668   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.493  -8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.953  -8.002   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.263  -9.336   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   13                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[4-(Acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetic acid	Generator

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

(2R)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate

Traditional Name

(2R)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(C)=O)[C@H](COC(C)=O)CC1=CC=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C22H24O7/c1-14(23)27-13-19(11-17-5-8-20(9-6-17)28-15(2)24)18-7-10-21(29-16(3)25)22(12-18)26-4/h5-10,12,19H,11,13H2,1-4H3/t19-/m0/s1

InChI Key

LQVWLBNZBDVKMM-IBGZPJMESA-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
Pinus taeda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenol ester
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.94	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.68 m³·mol⁻¹	ChemAxon
Polarizability	41.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162860711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate (NP0248340)

MOL for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

3D MOL for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

3D SDF for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

3D-SDF for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

PDB for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

3D PDB for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

SMILES for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

INCHI for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

Structure for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)

3D Structure for NP0248340 ((2r)-2-[4-(acetyloxy)-3-methoxyphenyl]-3-[4-(acetyloxy)phenyl]propyl acetate)