NP-MRD: Showing NP-Card for [4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid (NP0289562)

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Record Information

Version

2.0

Created at

2022-09-09 19:49:05 UTC

Updated at

2022-09-09 19:49:06 UTC

NP-MRD ID

NP0289562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid

Description

2-[4,6-Dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. [4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid is found in Xestospongia deweerdtae. 2-[4,6-Dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502492D          

 29 30  0  0  0  0            999 V2000
    7.3813   -4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -5.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -5.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -3.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7453   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9034   -6.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488   -8.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280   -8.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825   -6.8284    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
M  END

     RDKit          3D

 69 70  0  0  0  0  0  0  0  0999 V2000
    2.7315    1.3090    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.3040    0.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5475    0.2548    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.7085    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.5823    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.5070    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545   -1.3978    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.0100    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.1433    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -0.7225    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456   -0.3806    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -0.9539   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015   -0.5670   -2.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8616    0.3849   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5267    0.9670   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2103    0.5770   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    0.6710   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.7585   -1.2362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9146    1.1442   -2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -0.4857   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -0.3516   -0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3595   -1.1550   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    1.0382   -0.4889 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3635    1.2628   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    0.4517    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -0.2891    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    0.4531    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    1.9275   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    1.8610   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.9340    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.3201    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.4398    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.6954    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    1.2663    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.0937    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -0.5810   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.7634    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.4932    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -0.7567    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -2.5431    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.1476   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -2.1555    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -1.5750    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    0.3587    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    0.6652    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    1.2212    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751   -0.1065    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9205   -0.5789    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.7894    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -1.6941   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -1.0321   -3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1022    0.6834   -3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2706    1.7088   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7254    1.0282    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -0.0127   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.6886   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    1.5964   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    1.7721   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    0.1902   -3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.2472   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -0.9379   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -0.8973    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.0584   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -2.2156   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.8125   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    1.3098    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    1.1938   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    2.3414   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9507   -0.4743    0.3476 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
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 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 23 28  1  0
 28 29  1  0
 16 11  1  0
 29 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  1
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 24 68  1  0
 27 69  1  0
M  END


  Mrv1533004241502492D          

 29 30  0  0  0  0            999 V2000
    7.3813   -4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -5.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -5.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -3.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471   -6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7453   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9034   -6.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488   -8.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280   -8.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825   -6.8284    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCCCCCCC1=CC=CC=C1)CC1(C)CC(C)C(CC(O)=O)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-20(18-25(3)19-21(2)23(28-29-25)17-24(26)27)13-9-6-4-5-7-10-14-22-15-11-8-12-16-22/h8,11-12,15-16,20-21,23H,4-7,9-10,13-14,17-19H2,1-3H3,(H,26,27)

> <INCHI_KEY>
WWELFMUZLGDSGQ-UHFFFAOYSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.591

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.05297971823292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
7.495867581000001

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.521849547605512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838783696050792

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
116.1942

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic 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      13.778  -7.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.148  -9.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.039 -10.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.559  -9.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.449 -11.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.970 -10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.860 -11.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.380 -11.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.011  -9.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.120  -8.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.750  -7.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.271  -6.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.901  -5.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.011  -4.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.490  -4.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.860  -6.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.628  -9.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.998 -11.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.461 -11.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.406 -10.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.650 -11.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.058 -10.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.486 -13.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.731 -13.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.567 -15.469   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.811 -16.376   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.159 -16.092   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.078 -13.654   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.834 -12.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[4,6-Dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetate	Generator

Chemical Formula

C₂₅H₄₀O₄

Average Mass

404.5910 Da

Monoisotopic Mass

404.29266 Da

IUPAC Name

2-[4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid

Traditional Name

[4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCC1=CC=CC=C1)CC1(C)CC(C)C(CC(O)=O)OO1

InChI Identifier

InChI=1S/C25H40O4/c1-20(18-25(3)19-21(2)23(28-29-25)17-24(26)27)13-9-6-4-5-7-10-14-22-15-11-8-12-16-22/h8,11-12,15-16,20-21,23H,4-7,9-10,13-14,17-19H2,1-3H3,(H,26,27)

InChI Key

WWELFMUZLGDSGQ-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

Species Name	Source	Reference
Xestospongia deweerdtae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Benzenoid
Monocyclic benzene moiety
Ortho-dioxane
Dialkyl peroxide
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.53	ALOGPS
logP	7.5	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.19 m³·mol⁻¹	ChemAxon
Polarizability	49.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

74947898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid (NP0289562)

MOL for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

3D MOL for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

3D SDF for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

3D-SDF for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

PDB for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

3D PDB for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

SMILES for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

INCHI for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

Structure for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)

3D Structure for NP0289562 ([4,6-dimethyl-6-(2-methyl-10-phenyldecyl)-1,2-dioxan-3-yl]acetic acid)