NP-MRD: Showing NP-Card for 3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid (NP0144188)

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Record Information

Version

2.0

Created at

2022-09-01 23:05:08 UTC

Updated at

2022-09-01 23:05:08 UTC

NP-MRD ID

NP0144188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid

Description

3-[4-(1,2-Dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-8-yl]propanoic acid belongs to the class of organic compounds known as benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-dioxane ring. Based on a literature review very few articles have been published on 3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-8-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201052D          

 25 26  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    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
    2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -1.5654    4.0809   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    2.6797   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.0694   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.8954   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    2.3389   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.9436   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    0.2805   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.2374    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.8884    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -0.9480    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -1.4537    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.1648   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.7423   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.2562   -0.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5807    0.0183   -0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2282   -1.2674   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    0.2057    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    0.1168    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.0160    1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.3064    1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.0599   -1.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -1.7860   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -3.1550   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -1.9253   -2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -1.2212   -0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    4.4364   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    4.5753    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    4.4102   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    3.9751   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    2.9468   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    1.0727   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.4990   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.6229    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -0.9597    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -2.2583    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -1.0114    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.6594   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -1.6798   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    1.1167    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -0.0382    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -0.6975    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.8773    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -1.2616    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -0.8855    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    1.1782    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -3.1471    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -3.9218   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -3.4933   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -1.3041   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -1.6027   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -2.9843   -2.7938 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  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 13  3  1  0
 25 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  1
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 15 37  1  6
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
M  END


  Mrv1652309022201052D          

 25 26  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    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
    2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCC(O)=O)C2=C1C(OC(C)(C)O2)C(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O7/c1-17(2,22)16(21)15-13-11(23-5)8-6-10(7-9-12(19)20)14(13)24-18(3,4)25-15/h6,8,15-16,21-22H,7,9H2,1-5H3,(H,19,20)

> <INCHI_KEY>
APMMATLSOWXISW-UHFFFAOYSA-N

> <FORMULA>
C18H26O7

> <MOLECULAR_WEIGHT>
354.399

> <EXACT_MASS>
354.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.04428195245025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-8-yl]propanoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.4686503926666663

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.86366908725547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.760038081451064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1310125150393793

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
90.14670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4H-1,3-benzodioxin-8-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.231   3.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.771   0.976   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
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   25                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   12                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
3-[4-(1,2-Dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-8-yl]propanoate	Generator

Chemical Formula

C₁₈H₂₆O₇

Average Mass

354.3990 Da

Monoisotopic Mass

354.16785 Da

IUPAC Name

3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-8-yl]propanoic acid

Traditional Name

3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4H-1,3-benzodioxin-8-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCC(O)=O)C2=C1C(OC(C)(C)O2)C(O)C(C)(C)O

InChI Identifier

InChI=1S/C18H26O7/c1-17(2,22)16(21)15-13-11(23-5)8-6-10(7-9-12(19)20)14(13)24-18(3,4)25-15/h6,8,15-16,21-22H,7,9H2,1-5H3,(H,19,20)

InChI Key

APMMATLSOWXISW-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 benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-dioxane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Benzo-1,3-dioxanes

Direct Parent

Benzo-1,3-dioxanes

Alternative Parents

Substituents

Benzo-1,3-dioxane
Anisole
Ketal
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Secondary alcohol
1,2-diol
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.66	ALOGPS
logP	1.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.15 m³·mol⁻¹	ChemAxon
Polarizability	37.04 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

162997721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid (NP0144188)

MOL for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

3D MOL for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

3D SDF for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

3D-SDF for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

PDB for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

3D PDB for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

SMILES for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

INCHI for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

Structure for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)

3D Structure for NP0144188 (3-[4-(1,2-dihydroxy-2-methylpropyl)-5-methoxy-2,2-dimethyl-4h-1,3-benzodioxin-8-yl]propanoic acid)