NP-MRD: Showing NP-Card for methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate (NP0327890)

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Record Information

Version

1.0

Created at

2022-09-12 10:52:36 UTC

Updated at

2022-09-12 10:52:36 UTC

NP-MRD ID

NP0327890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate

Description

Methyl (2R,3R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate is found in Olea europaea. Based on a literature review very few articles have been published on methyl (2R,3R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212522D          

 27 28  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.5635    2.6731   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    1.6131   -1.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    0.4972   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.5210   -2.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.5842   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -1.6177   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -2.6540   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -2.3088    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6936   -2.4445    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -0.9441    0.8499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1668   -0.9395    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318   -1.1821    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -0.7411    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6305    0.2287    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    0.0583    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -0.8415    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    0.8861    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    0.8200    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    1.0324   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.9610   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    2.1244   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    2.1392   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    0.9740   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    1.0369   -1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -0.1974   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568   -1.3749   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.1897   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    2.3526   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.1924   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    3.4011   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.5890   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -3.0419    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.9642    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -1.4978   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903   -3.1289   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.1944    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    0.0034    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -1.7601    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -0.6090    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -1.7909    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    1.2818    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.1525    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.5465    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.2007    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    0.2512   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    2.0325   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    3.0716   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    3.0618   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    0.2194   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -2.2345   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.1014   -0.8305 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 13  5  1  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  6
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
M  END


  Mrv1652309122212522D          

 27 28  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@H](C)[C@@H](CO)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,10-11,13-14,20-22H,5-6,8-9H2,1-2H3/t11-,13+,14-/m1/s1

> <INCHI_KEY>
CLLCNAVPQFJGSL-KWCYVHTRSA-N

> <FORMULA>
C19H24O8

> <MOLECULAR_WEIGHT>
380.393

> <EXACT_MASS>
380.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95703587415486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
1.1508455643333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73364973933625

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284725626729736

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6377667881156883

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
95.64970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5R,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,3R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₁₉H₂₄O₈

Average Mass

380.3930 Da

Monoisotopic Mass

380.14712 Da

IUPAC Name

methyl (2R,3R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5R,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@H](C)[C@@H](CO)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C19H24O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,10-11,13-14,20-22H,5-6,8-9H2,1-2H3/t11-,13+,14-/m1/s1

InChI Key

CLLCNAVPQFJGSL-KWCYVHTRSA-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
Olea europaea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Methyl ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen 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	1.15	ChemAxon
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.65 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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

162934106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate (NP0327890)

MOL for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

3D MOL for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

3D SDF for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

3D-SDF for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

PDB for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

3D PDB for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

SMILES for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

INCHI for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

Structure for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)

3D Structure for NP0327890 (methyl (4s,5r,6r)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(hydroxymethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate)