NP-MRD: Showing NP-Card for 4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate (NP0193648)

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Record Information

Version

2.0

Created at

2022-09-04 11:09:40 UTC

Updated at

2022-09-04 11:09:40 UTC

NP-MRD ID

NP0193648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate

Description

4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-methoxybenzoyloxy)oxan-3-yl 2-methoxybenzoate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. 4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-methoxybenzoyloxy)oxan-3-yl 2-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512052D          

 32 34  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.7459   -1.6580   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.1290   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.8824   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -3.1093   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -3.8491   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -3.3329   -2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -2.0805   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -1.3320   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.0329   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.5933   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.5874   -0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    1.8431   -0.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1468    2.8421   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    4.0459   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1251    5.2364   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    5.1573   -2.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    4.1812    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1243    3.8218    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    3.2306    0.9797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0663    3.5882    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.8352    0.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5521    0.9053    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.1980    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.2666    2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.1506    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.0158    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -1.9414   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524   -2.9992    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -3.1521    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -2.2086    1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -2.3429    3.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -3.4304    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -2.6064   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410   -0.9758   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348   -1.9691   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -3.5451   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -4.8349   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -3.9391   -3.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.6998   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.1748    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    4.0324   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    6.1382   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    5.3675   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    4.2528   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    5.2294    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    3.2988    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    3.3278    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    4.4966    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.5155    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -0.2064   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -1.8616   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -3.7396    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -3.9736    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -4.3510    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -3.4919    4.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -3.3954    4.4126 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  8  3  1  0
 21 12  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 12 40  1  1
 14 41  1  1
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  1
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END


  Mrv1533004241512052D          

 32 34  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-28-14-9-5-3-7-12(14)20(26)31-19-18(25)17(24)16(11-23)30-22(19)32-21(27)13-8-4-6-10-15(13)29-2/h3-10,16-19,22-25H,11H2,1-2H3

> <INCHI_KEY>
PFCSXEHYSMLSCG-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92309661788035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.7427179480000001

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.01694876003452

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69476041884841

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810944719151466

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
108.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate

> <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      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-methoxybenzoyloxy)oxan-3-yl 2-methoxybenzoic acid	Generator

Chemical Formula

C₂₂H₂₄O₁₀

Average Mass

448.4240 Da

Monoisotopic Mass

448.13695 Da

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC=CC=C1OC

InChI Identifier

InChI=1S/C22H24O10/c1-28-14-9-5-3-7-12(14)20(26)31-19-18(25)17(24)16(11-23)30-22(19)32-21(27)13-8-4-6-10-15(13)29-2/h3-10,16-19,22-25H,11H2,1-2H3

InChI Key

PFCSXEHYSMLSCG-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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Methoxybenzene
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Ether
Oxacycle
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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	1.34	ALOGPS
logP	1.74	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.49 m³·mol⁻¹	ChemAxon
Polarizability	43.92 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

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 4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate (NP0193648)

MOL for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

3D MOL for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

3D SDF for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

3D-SDF for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

PDB for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

3D PDB for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

SMILES for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

INCHI for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

Structure for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)

3D Structure for NP0193648 (4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methoxybenzoyloxy)oxan-2-yl 2-methoxybenzoate)