NP-MRD: Showing NP-Card for 2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid (NP0272591)

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Record Information

Version

2.0

Created at

2022-09-08 19:15:43 UTC

Updated at

2022-09-08 19:15:44 UTC

NP-MRD ID

NP0272591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid

Description

2-[(1,1-Dimethyl-3-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. 2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid is found in Carex distachya. 2-[(1,1-Dimethyl-3-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521402D          

 26 28  0  0  0  0            999 V2000
   -2.5775    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  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
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.8247    2.0535    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    1.1456   -0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.6264    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.2674   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -0.8264   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -1.7174   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -2.0882   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.4685    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.1097    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.4064   -0.5708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0184    1.0168   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.9942   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    1.2270    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    2.3314    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.2965    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    1.1302    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    0.0390    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    0.0636   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -0.9585   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -2.2856    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.0876   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    0.4018    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.8205    2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.6209    3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.3952    2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.9435    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    1.6176    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    2.7258    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204    2.7409   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -0.5356   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -1.2122   -3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.4566   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.8633   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.1853    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -1.2091    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.5050   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    3.2500    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    3.1713    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207    1.1029    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -0.8819    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -2.6653   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -2.1308    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -2.9772   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -1.7637   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.0817   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.5467   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.1170    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.6324    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8 22  1  0
 22 26  2  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 26  3  1  0
 19 10  1  0
 18 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 26 48  1  0
 25 47  1  0
M  END


  Mrv1533004171521402D          

 26 28  0  0  0  0            999 V2000
   -2.5775    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  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
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(CC2C(=O)C3=CC=CC=C3C2(C)C)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-21(2)16-8-6-5-7-13(16)19(22)17(21)11-14-15(20(23)24)9-12(25-3)10-18(14)26-4/h5-10,17H,11H2,1-4H3,(H,23,24)

> <INCHI_KEY>
OFASBMPLCKZWQK-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.53396669910281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1,1-dimethyl-3-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.8872215123333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.51181462599846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4330896052295987

> <JCHEM_PKA_STRONGEST_BASIC>
-4.549421546500295

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
98.20249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1,1-dimethyl-3-oxo-2H-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.811   4.766   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.257   4.434   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.442   3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.259   1.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.537   0.360   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.592  -0.893   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.170  -1.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.998   0.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.356  -1.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.263  -1.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -0.321   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.060   1.161   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.659  -0.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.019   0.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.325  -0.519   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.270  -2.058   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.910  -2.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.604  -1.963   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.124  -2.387   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.581  -3.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.908  -3.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.181   1.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.903   2.971   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.347   2.079   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.472   0.448   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.900   3.602   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   10   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22    3                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-[(1,1-Dimethyl-3-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-3,5-dimethoxybenzoate	Generator

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

2-[(1,1-dimethyl-3-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid

Traditional Name

2-[(1,1-dimethyl-3-oxo-2H-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(CC2C(=O)C3=CC=CC=C3C2(C)C)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C21H22O5/c1-21(2)16-8-6-5-7-13(16)19(22)17(21)11-14-15(20(23)24)9-12(25-3)10-18(14)26-4/h5-10,17H,11H2,1-4H3,(H,23,24)

InChI Key

OFASBMPLCKZWQK-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
Carex distachya	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
M-methoxybenzoic acid or derivatives
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Benzoic acid
Methoxybenzene
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.96	ALOGPS
logP	3.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.2 m³·mol⁻¹	ChemAxon
Polarizability	37.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11537673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid (NP0272591)

MOL for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

3D MOL for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

3D SDF for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

3D-SDF for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

PDB for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

3D PDB for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

SMILES for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

INCHI for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

Structure for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)

3D Structure for NP0272591 (2-[(1,1-dimethyl-3-oxo-2h-inden-2-yl)methyl]-3,5-dimethoxybenzoic acid)