Np mrd loader

Showing NP-Card for Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one (NP0335546)

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Record Information
Version2.0
Created at2024-09-11 02:06:18 UTC
Updated at2024-09-11 02:06:18 UTC
NP-MRD IDNP0335546
Secondary Accession NumbersNone
Natural Product Identification
Common NameBis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one
DescriptionBis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)


  Mrv2104 05262304382D          

 53 59  0  0  0  0            999 V2000
   -0.9681   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    2.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -2.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5434   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1947    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

Download
3D SDF for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

  Mrv2104 05262304382D          

 53 59  0  0  0  0            999 V2000
   -0.9681   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1731   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5975   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8861   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3091    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7278   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4320    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0191    2.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5434   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4333    2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7832    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 30  2  0  0  0  0
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  9 11  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 34  1  0  0  0  0
 29 33  1  0  0  0  0
 33 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 52  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O

> <INCHI_IDENTIFIER>
InChI=1/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3

> <INCHI_KEY>
XIPDKLJUGQQUJU-UHFFFAOYNA-N

> <FORMULA>
C46H60O7

> <MOLECULAR_WEIGHT>
724.979

> <EXACT_MASS>
724.433904272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.89797280666517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-methoxybenzoate

> <JCHEM_LOGP>
10.086685657666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45017018601413

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
206.6789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)
Download
PDB for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.807  -4.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.807  -5.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.474  -6.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.857  -5.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.857  -4.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.474  -3.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.190  -6.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.521  -5.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.521  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.190  -3.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.849  -3.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.849  -1.961   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.521  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.190  -1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.177  -4.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.502  -3.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.502  -1.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.177  -1.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.825  -1.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.825   0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.502   1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.177   0.330   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.143  -6.575   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.244  -7.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.297  -7.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.857  -2.722   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.825  -2.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.413   2.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.273   2.426   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.849  -6.575   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.849  -5.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.849  -0.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.502   3.762   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.476  -5.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.812  -6.575   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.476  -4.263   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.148  -5.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.481  -6.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.481  -8.119   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.148  -8.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.812  -8.119   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.276   5.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.505   6.431   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.817   5.093   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.278   7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.505   9.095   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.963   9.095   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.190   7.762   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.963   6.431   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.195  10.431   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.654  10.431   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.817  -8.889   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.817 -10.431   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   18   32                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28   29                                             
CONECT   22   18   21                                                       
CONECT   23    2   34                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27   17                                                            
CONECT   28   21                                                            
CONECT   29   21   33                                                       
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   29   42                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34   37   41                                                  
CONECT   36   34                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   35   40                                                       
CONECT   42   33   43   44                                                  
CONECT   43   42   45   49                                                  
CONECT   44   42                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   43   48                                                       
CONECT   50   47   51                                                       
CONECT   51   50                                                            
CONECT   52   39   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

Download
3D PDB for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)
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SMILES for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)
COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O
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INCHI for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)
InChI=1/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC46H60O7
Average Mass724.9790 Da
Monoisotopic Mass724.43390 Da
IUPAC Name11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-methoxybenzoate
Traditional Name11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl 4-methoxybenzoate
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O
InChI Identifier
InChI=1/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3
InChI KeyXIPDKLJUGQQUJU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentP-methoxybenzoic acids and derivatives  
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
    • 

  • Benzoate ester
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • Alkyl aryl ether
    • 

  • Cyclohexenone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.09ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area88.13 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity206.68 m³·mol⁻¹ChemAxon
Polarizability84.9 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available