NP-MRD: Showing NP-Card for 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid (NP0186583)

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Record Information

Version

2.0

Created at

2022-09-04 02:29:10 UTC

Updated at

2022-09-04 02:29:10 UTC

NP-MRD ID

NP0186583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid

Description

6-Hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204292D          

 32 34  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    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
    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
   -1.4289   -1.6500    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
    0.7145   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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
    1.4289   -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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.8291    0.9977   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    2.1919    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    3.2958    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    2.4589    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.7411    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    0.2692    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.1691    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.4653    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -2.4179    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -3.7186    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.0049    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -3.0263   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -2.8410   -1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -4.3165   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.6984    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -0.3783   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.4033   -1.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.9824   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -2.0871    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -2.7035    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -3.9046    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.1906   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -1.0891   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.4884   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    0.6579   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.5278   -1.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7163    1.7886   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    2.0921    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    2.9872   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    0.7303    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    0.5823   -2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -0.5381   -1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.0725   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    0.8065   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.2232   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    3.7333    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    2.8954    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    4.0430   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    3.5455    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    1.9214   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    2.1718    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.5741    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -1.7147    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -4.0466    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -5.0107   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -2.4434    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -4.3755    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -4.7022    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -3.7085    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -2.6628   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    2.3712   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    2.6166    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    1.1080    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.6870    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    2.8672    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    3.9321   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581    3.0536   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    0.7993   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.3856   -3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.1532   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 11 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 31  1  0
 31 32  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 15  6  1  0
 24 18  1  0
 32 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 14 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  6
 31 59  1  0
 31 60  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
M  END


  Mrv1652309042204292D          

 32 34  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    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
    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
   -1.4289   -1.6500    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
    0.7145   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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
    1.4289   -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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC=C(O)C(C(O)=O)=C1C(=O)C1=CC(C)=CC2=C1OC(CO2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29)

> <INCHI_KEY>
ZEKIVNGGENIILG-UHFFFAOYSA-N

> <FORMULA>
C25H28O7

> <MOLECULAR_WEIGHT>
440.492

> <EXACT_MASS>
440.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.262788477829986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid

> <JCHEM_LOGP>
5.258554104666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.616254568278691

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.012093388234058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.13437519590975

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
121.13150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.105  -1.334   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11    6   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   26   32                                                       
CONECT   32   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoate	Generator

Chemical Formula

C₂₅H₂₈O₇

Average Mass

440.4920 Da

Monoisotopic Mass

440.18350 Da

IUPAC Name

6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid

Traditional Name

6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC=C(O)C(C(O)=O)=C1C(=O)C1=CC(C)=CC2=C1OC(CO2)C(C)(C)O

InChI Identifier

InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29)

InChI Key

ZEKIVNGGENIILG-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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Salicylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Benzodioxane
Benzo-1,4-dioxane
Benzoic acid
Benzoic acid or derivatives
Aryl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Para-dioxin
Vinylogous acid
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	5.26	ChemAxon
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.13 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

162878558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid (NP0186583)

MOL for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

3D MOL for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

3D SDF for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

3D-SDF for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

PDB for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

3D PDB for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

SMILES for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

INCHI for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

Structure for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)

3D Structure for NP0186583 (6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)benzoic acid)