NP-MRD: Showing NP-Card for 5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate (NP0255939)

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Record Information

Version

2.0

Created at

2022-09-07 20:36:37 UTC

Updated at

2022-09-07 20:36:37 UTC

NP-MRD ID

NP0255939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate

Description

5-{2-[6-(Furan-3-yl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate is found in Hebeclinium macrophyllum. 5-{2-[6-(Furan-3-yl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511332D          

 28 30  0  0  0  0            999 V2000
   -2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    7.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    8.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 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
 11 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.8666   -2.4635    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552   -1.9449   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -2.7543   -0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -0.6216    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.0977   -0.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5506    1.0012   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    0.7712   -2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    2.2828   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    2.4424   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    3.7613   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    1.1818   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4638    0.5508   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.6497   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.6969   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -0.9333   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.9991   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -1.5162    0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5268   -1.3264    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -1.1574    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176   -1.0175    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -1.0961    2.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -1.2799    2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -0.6625    1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.5561    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.3387    1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.4629    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.5233    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.6036    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -1.8497    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -2.5269   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -3.4820    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.9134   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    3.1409   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    4.5382   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    3.7709    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    3.9416   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.5536    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    1.3795   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    0.4046   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.9099   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.5621   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -1.0831   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    0.0210   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -1.6691   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -2.5700    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -1.1381   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -0.8714    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147   -1.3705    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    1.6449    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    1.2370    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    2.4818    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.4572    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -1.0126    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.2549    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 17 18  1  0
 18 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 11 26  1  0
 26 27  1  0
 26 28  1  0
 26  5  1  0
 24 14  1  0
 19 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  6
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  1
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  6
 22 48  1  0
 20 47  1  0
 19 46  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END


  Mrv1533004241511332D          

 28 30  0  0  0  0            999 V2000
   -2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    7.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    8.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 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
 11 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(=O)C=C(C)C(CCC2=CCC(OC2=O)C2=COC=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-13-11-18(24)20(27-14(2)23)22(3,4)17(13)7-5-15-6-8-19(28-21(15)25)16-9-10-26-12-16/h6,9-12,17,19-20H,5,7-8H2,1-4H3

> <INCHI_KEY>
CUEAZXOXMHQMMQ-UHFFFAOYSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90195904426905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.0110183763333325

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.390916735908124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8873369865310106

> <JCHEM_POLAR_SURFACE_AREA>
82.81000000000002

> <JCHEM_REFRACTIVITY>
103.03819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  20.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  19.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  20.330   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.667  18.020   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  17.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  18.020   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000  19.560   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  17.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  15.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   8.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  11.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.104   4.100   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  15.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.150  14.404   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.873  15.656   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   11    5   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₆O₆

Average Mass

386.4440 Da

Monoisotopic Mass

386.17294 Da

IUPAC Name

5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate

Traditional Name

5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(=O)C=C(C)C(CCC2=CCC(OC2=O)C2=COC=C2)C1(C)C

InChI Identifier

InChI=1S/C22H26O6/c1-13-11-18(24)20(27-14(2)23)22(3,4)17(13)7-5-15-6-8-19(28-21(15)25)16-9-10-26-12-16/h6,9-12,17,19-20H,5,7-8H2,1-4H3

InChI Key

CUEAZXOXMHQMMQ-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
Hebeclinium macrophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Furan
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.9	ALOGPS
logP	4.01	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.04 m³·mol⁻¹	ChemAxon
Polarizability	40.9 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	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

13858026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate (NP0255939)

MOL for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

3D MOL for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

3D SDF for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

3D-SDF for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

PDB for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

3D PDB for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

SMILES for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

INCHI for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

Structure for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)

3D Structure for NP0255939 (5-{2-[6-(furan-3-yl)-2-oxo-5,6-dihydropyran-3-yl]ethyl}-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate)