NP-MRD: Showing NP-Card for 1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0221689)

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Record Information

Version

1.0

Created at

2022-09-05 23:20:05 UTC

Updated at

2022-09-05 23:20:05 UTC

NP-MRD ID

NP0221689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

1-(5-Benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201202D          

 45 47  0  0  0  0            999 V2000
   -0.3123   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -4.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -4.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -6.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -7.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -8.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -9.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -9.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -9.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392  -10.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917  -10.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305  -10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -6.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -7.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -8.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -7.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3304   -6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -5.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -6.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -7.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -4.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -4.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -5.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -6.0141    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 16 45  1  0  0  0  0
M  END


  Mrv1652309062201202D          

 45 47  0  0  0  0            999 V2000
   -0.3123   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -4.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -4.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -6.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -7.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -8.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -9.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -9.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -9.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392  -10.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917  -10.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305  -10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -6.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -7.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -8.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -7.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3304   -6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -5.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -6.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -7.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -4.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -4.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -5.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -6.0141    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(C)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,17,19-20,22,25-27,35,42H,6,14-16,18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)

> <INCHI_KEY>
BVWWWQRIGQHVCP-UHFFFAOYSA-N

> <FORMULA>
C33H44O12

> <MOLECULAR_WEIGHT>
632.703

> <EXACT_MASS>
632.283276857

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81767383173019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_LOGP>
5.911106325666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.346383720911984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4723654665422994

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03410687336438

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
160.00370000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.583  -7.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.751  -7.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.084  -7.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.084  -9.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.418  -7.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.752  -7.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.752  -9.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.086  -7.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.419  -7.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.753  -7.108   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.753  -5.568   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.087  -7.878   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.087  -9.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.699 -10.086   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.495  -9.126   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.356 -11.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.855 -11.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.401 -13.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.449 -14.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.950 -14.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.995 -16.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.042 -17.131   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.588 -18.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.543 -16.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.591 -17.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.092 -17.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.140 -18.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.686 -20.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.184 -20.518   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.137 -19.389   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.317 -12.791   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.857 -12.791   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.525 -14.179   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.657 -15.451   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.060 -14.294   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.817 -11.587   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.204 -10.919   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.777 -12.791   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.300 -12.562   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.606 -14.089   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.474 -10.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.678  -9.126   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.449  -7.603   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.112  -9.688   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.103 -11.226   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   31   45                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   16   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   13   42   45                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   16                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
1-(5-Benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₃H₄₄O₁₂

Average Mass

632.7030 Da

Monoisotopic Mass

632.28328 Da

IUPAC Name

1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(C)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,17,19-20,22,25-27,35,42H,6,14-16,18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)

InChI Key

BVWWWQRIGQHVCP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Phenylpropane
Fatty acid ester
Ketal
Oxepane
Meta-dioxane
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Fatty acyl
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	5.91	ChemAxon
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	160 m³·mol⁻¹	ChemAxon
Polarizability	64.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

75000802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0221689)

MOL for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0221689 (1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)