NP-MRD: Showing NP-Card for 13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one (NP0201867)

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Record Information

Version

2.0

Created at

2022-09-04 20:59:08 UTC

Updated at

2022-09-04 20:59:08 UTC

NP-MRD ID

NP0201867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one

Description

13-(Furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]Hexadecan-7-one belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one is found in Adelanthus lindenbergianus. 13-(Furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]Hexadecan-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514132D          

 25 30  0  0  0  0            999 V2000
    1.7578    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    1.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
M  END

     RDKit          3D

 49 54  0  0  0  0  0  0  0  0999 V2000
    0.0878    3.1834   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.0017   -0.6892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8444    1.8272    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.5372    1.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9110    0.1233    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -1.2623    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.9774    2.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.7799    0.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7451   -2.5162    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -2.8357   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -1.6458   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7139   -1.3772   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.2114   -0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632   -0.1012    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.1392    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    0.2175    2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.0194    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -0.1668    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.9693   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    0.8467   -1.1764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2691    0.6689   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.4411   -0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5628   -0.2184    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -0.5482    0.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325   -0.3780   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    4.0120   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    2.9880    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    3.5434   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    2.4928   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.6398    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    1.8635   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.4387    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -2.4766    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -2.0670    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -3.5192    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -3.5783   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -3.3898    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -1.8878   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.2777    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.3888    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -0.3290   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.9142   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.8707   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -0.2859   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    1.4557   -3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    0.7765   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -1.2472   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.5398   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.4952   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 13 14  1  1
 14 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 20  2  1  0
 15 14  1  0
 24  4  1  0
 24  8  1  0
 22 11  1  0
 23 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  1
  8 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 18 41  1  0
 16 40  1  0
 15 39  1  0
M  END


  Mrv1533004251514132D          

 25 30  0  0  0  0            999 V2000
    1.7578    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    1.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC(=O)C3CCC4OC5(CC1(C)C4(O5)C23C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-11-8-15-18(3)13(16(21)23-15)4-5-14-20(18)17(11,2)10-19(24-14,25-20)12-6-7-22-9-12/h6-7,9,11,13-15H,4-5,8,10H2,1-3H3

> <INCHI_KEY>
HXSGFJDNPUGGNH-UHFFFAOYSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02108459051799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.256500094666665

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8762764287365874

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
87.03260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.281   6.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.330   4.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.831   5.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.879   4.101   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.687   3.679   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.872   2.150   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.218   1.401   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.476   1.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.023   0.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.522  -0.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.474   0.813   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.934   0.788   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.435   2.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.481   2.764   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.993   3.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.717   4.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.926   2.285   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.666   3.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.427   2.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.378   3.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.906   2.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.157   0.713   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.354   1.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.539   2.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.143   3.187   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18   21                                             
CONECT   14   13   15                                                       
CONECT   15   14    2   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   11   18   19                                             
CONECT   18   17   13                                                       
CONECT   19   17    4    8   20                                             
CONECT   20   19                                                            
CONECT   21   13   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one

Traditional Name

13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one

CAS Registry Number

Not Available

SMILES

CC1CC2OC(=O)C3CCC4OC5(CC1(C)C4(O5)C23C)C1=COC=C1

InChI Identifier

InChI=1S/C20H24O5/c1-11-8-15-18(3)13(16(21)23-15)4-5-14-20(18)17(11,2)10-19(24-14,25-20)12-6-7-22-9-12/h6-7,9,11,13-15H,4-5,8,10H2,1-3H3

InChI Key

HXSGFJDNPUGGNH-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
Adelanthus lindenbergianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Gamma butyrolactone
Oxane
Meta-dioxolane
Heteroaromatic compound
Furan
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	3.87	ALOGPS
logP	3.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.03 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one (NP0201867)

MOL for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

3D MOL for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

3D SDF for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

3D-SDF for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

PDB for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

3D PDB for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

SMILES for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

INCHI for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

Structure for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)

3D Structure for NP0201867 (13-(furan-3-yl)-2,3,15-trimethyl-6,12,14-trioxapentacyclo[6.6.1.1²,¹³.0¹,¹¹.0⁵,¹⁵]hexadecan-7-one)