NP-MRD: Showing NP-Card for 3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid (NP0325802)

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Record Information

Version

2.0

Created at

2022-09-12 06:50:40 UTC

Updated at

2022-09-12 06:50:41 UTC

NP-MRD ID

NP0325802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

Description

3-[(3,4-Dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). 3-[(3,4-Dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509592D          

 29 29  0  0  0  0            999 V2000
    0.6236   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.5104    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 29  1  0  0  0  0
M  END

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
    1.5018   -2.3749   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -1.8914   -0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -0.7498   -0.7419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5033    0.4255    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.5752   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.7222    0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5247    1.5420    2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    1.8234    0.1222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7698    0.6406    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.1147   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.3016   -1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -1.3455   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -1.0854    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4913   -0.2785    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -2.4335    0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4976   -2.2992    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -3.0206    1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    3.0574    0.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1291    3.0692    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    4.2224    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    5.1114    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    4.4022   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -1.0086   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -2.2375   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -2.5512   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -1.6239   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -0.3822   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    0.5555    0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -0.0928   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.6344   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -2.7849   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -3.2398   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -0.5654   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.3611   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.1223    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.3508    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.7212   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    2.6654    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.6170    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.3494    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.5693    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    1.9656   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -1.9350   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -1.9921    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -0.5789   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.8273    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -3.0888   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412   -3.0316    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2230   -2.4326    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429   -1.2745    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689   -3.0657    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    3.1661    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    2.2570    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    3.0130   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    4.0401    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    5.3364   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -3.0213   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -3.5298   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -1.8301   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    1.1655   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    0.8745    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 22  1  0
 20 21  2  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  6
 12 43  1  0
 12 44  1  0
 13 45  1  6
 14 46  1  0
 15 47  1  6
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 29 61  1  0
M  END


  Mrv1533004241509592D          

 29 29  0  0  0  0            999 V2000
    0.6236   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.5104    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CCC(C)C(OC(=O)CC(O)C(C)O)C(C)C(O)=O)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)

> <INCHI_KEY>
SDQFZZGLPYJDFO-UHFFFAOYSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.479

> <EXACT_MASS>
412.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.993509979450465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.266865766333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.364730775035694

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2207454070782715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.019532043678189

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
105.11419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

> <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       1.164  -4.088   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.291  -1.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.746  -1.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.910  -2.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.365  -1.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.657  -0.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.530  -2.576   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.985  -2.072   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.149  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.858  -4.592   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.604  -2.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.768  -3.584   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.477  -5.096   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.223  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.388  -4.088   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.514  -1.568   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.239  -4.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.403  -5.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.783  -4.592   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.492  -6.104   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.619  -3.584   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.873  -0.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.328  -1.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.492  -0.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.201   1.457   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.746   1.961   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.455   3.473   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.582   0.953   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-[(3,4-Dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoate	Generator

Chemical Formula

C₂₁H₃₂O₈

Average Mass

412.4790 Da

Monoisotopic Mass

412.20972 Da

IUPAC Name

3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

Traditional Name

3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

CAS Registry Number

Not Available

SMILES

COC(CCC(C)C(OC(=O)CC(O)C(C)O)C(C)C(O)=O)C1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)

InChI Key

SDQFZZGLPYJDFO-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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Fatty acid ester
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
1,2-diol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	1.68	ALOGPS
logP	2.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	43.99 Å³	ChemAxon
Number of Rings	1	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

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 3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid (NP0325802)

MOL for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

3D MOL for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

3D SDF for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

3D-SDF for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

PDB for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

3D PDB for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

SMILES for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

INCHI for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

Structure for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)

3D Structure for NP0325802 (3-[(3,4-dihydroxypentanoyl)oxy]-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid)