NP-MRD: Showing NP-Card for (+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+ (NP0026981)

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Record Information

Version

2.0

Created at

2021-06-19 18:43:41 UTC

Updated at

2021-06-29 23:52:50 UTC

NP-MRD ID

NP0026981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+

Provided By

JEOL Database JEOL Logo

Description

(+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+ is found in Dorstenia barteri var. subtriangularis. (+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+ was first documented in 2004 (Ngameni, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120433D          

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     RDKit          3D

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  Mrv1652306192120433D          

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    1.8815    2.2297    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 30 29  2  0  0  0  0
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  8  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 29 28  1  0  0  0  0
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 14 12  1  0  0  0  0
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 28  8  2  0  0  0  0
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 30  6  1  0  0  0  0
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  3 37  1  0  0  0  0
 10 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1C(=O)C([H])([H])[C@]([H])(O[H])C1=C([H])C([H])=C3OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1[H])C([H])([H])[C@@]([H])(O2)C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O6/c1-24(2)8-7-15-9-14(5-6-21(15)31-24)18(26)12-19(27)17-10-16-11-23(25(3,4)29)30-22(16)13-20(17)28/h5-6,9-10,13,18,23,26,28-29H,7-8,11-12H2,1-4H3/t18-,23+/m0/s1

> <INCHI_KEY>
ASZULYQAYUVSAR-FDDCHVKYSA-N

> <FORMULA>
C25H30O6

> <MOLECULAR_WEIGHT>
426.509

> <EXACT_MASS>
426.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60688612390525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-hydroxy-1-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.054304480999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.996968863850594

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.268186283437975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0972654012325975

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.34920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-3-hydroxy-1-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 10 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.666  -1.295   2.192  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.151  -1.154   2.558  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.737  -2.559   2.761  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.370  -0.336   3.840  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.952   1.113   3.647  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.494   1.641   2.353  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.574   3.025   2.138  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.077   3.545   0.933  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.130   5.039   0.683  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.624   5.694   1.855  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.769   5.634   0.334  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.323   5.175  -1.037  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.808   5.689  -2.050  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.338   4.060  -1.207  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.688   3.470  -0.111  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.168   2.404  -0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.402   1.933  -1.622  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.190   2.504  -2.725  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.068   3.568  -2.510  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.646   4.090  -3.641  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.276   0.879  -1.665  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.344   0.431  -0.276  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.735  -0.187  -0.003  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.025  -1.344  -0.966  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.853  -0.675   1.443  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.751   0.804  -0.206  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.001   1.639   0.615  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.496   2.652  -0.061  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.405   1.274   0.143  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.898   0.770   1.339  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.853  -0.594   1.435  0.00  0.00           O+0
HETATM   32  H   UNK     0      -1.216  -0.330   1.941  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.091  -1.742   3.010  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.544  -1.922   1.301  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.627  -3.164   1.854  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.812  -2.507   2.967  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.250  -3.085   3.590  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.830  -0.772   4.688  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.439  -0.351   4.097  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.859   1.201   3.640  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.327   1.709   4.488  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.243   3.709   2.920  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.851   5.252  -0.116  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.414   5.200   2.139  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.024   5.451   1.111  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.845   6.730   0.296  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.831   3.802   0.909  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.006   2.134  -3.724  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.215   4.846  -3.371  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.572  -0.345  -0.160  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.038  -1.004  -2.007  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.017  -1.770  -0.773  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.282  -2.142  -0.869  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.089  -1.423   1.678  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.761   0.154   2.153  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.839  -1.119   1.624  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.606   1.170  -1.100  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.462   1.339   1.517  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.882   2.230   0.888  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.885   3.018  -1.010  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.725   0.589  -0.639  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4   31    1    3                                             
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6   30    7    5                                                  
CONECT    7    8    6   42                                                  
CONECT    8    7   28    9                                                  
CONECT    9   11    8   10   43                                             
CONECT   10    9   44                                                       
CONECT   11   12    9   45   46                                             
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   19   15   12                                                  
CONECT   15   14   16   47                                                  
CONECT   16   27   15   17                                                  
CONECT   17   21   18   16                                                  
CONECT   18   19   17   48                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   49                                                       
CONECT   21   22   17                                                       
CONECT   22   27   21   23   50                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23   51   52   53                                             
CONECT   25   23   54   55   56                                             
CONECT   26   23   57                                                       
CONECT   27   16   22   58   59                                             
CONECT   28   29    8   60                                                  
CONECT   29   30   28   61                                                  
CONECT   30   29    6   31                                                  
CONECT   31   30    2                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
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   -3.1507   -1.1541    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -2.5591    2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -0.3363    3.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.1132    3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4957    2.6518   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.2744    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.7697    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -0.5936    1.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5443   -1.9222    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -3.1643    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -2.5067    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -3.0846    3.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -0.7723    4.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.3513    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    1.2013    3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4136    5.1999    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    5.4513    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8312    3.8019    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.1339   -3.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5722   -0.3450   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.0044   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.7700   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -2.1421   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.4225    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8393   -1.1189    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.1696   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    1.3393    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    2.2297    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    3.0177   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.5894   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Mass

426.5090 Da

Monoisotopic Mass

426.20424 Da

IUPAC Name

(3S)-3-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-hydroxy-1-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

Traditional Name

(3S)-3-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-3-hydroxy-1-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1C(=O)C([H])([H])[C@]([H])(O[H])C1=C([H])C([H])=C3OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1[H])C([H])([H])[C@@]([H])(O2)C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H30O6/c1-24(2)8-7-15-9-14(5-6-21(15)31-24)18(26)12-19(27)17-10-16-11-23(25(3,4)29)30-22(16)13-20(17)28/h5-6,9-10,13,18,23,26,28-29H,7-8,11-12H2,1-4H3/t18-,23+/m0/s1

InChI Key

ASZULYQAYUVSAR-FDDCHVKYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dorstenia barteri var. subtriangularis	JEOL database	Ngameni, B., et al, Phytochemistry 65, 427 (2004)

Chemical Taxonomy

Classification

Not classified

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	3.82	ALOGPS
logP	4.05	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.35 m³·mol⁻¹	ChemAxon
Polarizability	45.61 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Ngameni, B., et al. (2004). Ngameni, B., et al, Phytochemistry 65, 427 (2004). Phytochem..

Showing NP-Card for (+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+ (NP0026981)

MOL for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

3D MOL for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

3D SDF for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

3D-SDF for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

PDB for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

3D PDB for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

SMILES for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

INCHI for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

Structure for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)

3D Structure for NP0026981 ((+)-3,4-(6'',6''-dimethyldihydropyrano)-4',5'-[2'''-(1-hydroxy-1-methylet+)