NP-MRD: Showing NP-Card for (2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (NP0175528)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 13:00:52 UTC

Updated at

2022-09-03 13:00:52 UTC

NP-MRD ID

NP0175528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

Description

(2E,5R,8R)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]Dec-3-en-8-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). (2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is found in Chrysanthemum zawadskii. Based on a literature review very few articles have been published on (2E,5R,8R)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]Dec-3-en-8-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215002D          

 32 34  0  0  1  0            999 V2000
   -4.4358    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9820    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  1  0  0  0
  7 32  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   11.3663    0.6326    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9719    0.1881    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183   -0.1659    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659   -0.5768    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -0.9282    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.3576    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -0.7637    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.3081   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.6661   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.1624   -0.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5564   -0.8727   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.3307   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.1835   -0.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0102   -0.3669   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    0.4206   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    1.3353   -2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.2228   -1.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1262    1.1373   -2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    2.4539   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.0415    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    0.6024    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8594    0.5114    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170   -0.1593    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.7141    2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -0.6146    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -1.1294   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -1.0430   -3.3511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -1.4211   -2.0257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -2.1300   -1.4357 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1686    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    0.6967    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.0239    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392    1.6271    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9530   -0.0497    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423    0.6262    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.1632    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319    0.7779   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    1.4329   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.1330   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -1.7527   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.5672   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -2.2184   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    0.7005   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    2.8326   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    2.7413   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    3.0033   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    1.1181   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8294    0.9597    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157   -0.2308    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -1.2409    3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.0688    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    0.9311    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.7678    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 17 18  1  6
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 32  1  1
 32  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  3  0
  4  3  1  0
  3  2  3  0
  2  1  1  0
  7  8  1  0
  8  9  2  0
 10 31  1  0
 31 30  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 30 13  1  0
 25 20  1  0
  9 10  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 13 43  1  6
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
  6 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  8 37  1  0
  9 38  1  0
 30 52  1  0
 30 53  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv1652309032215002D          

 32 34  0  0  1  0            999 V2000
   -4.4358    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9820    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  1  0  0  0
  7 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@](C(=O)O[C@@H]1CC[C@]2(O\C(=C\C#CC#CC)C=C2)OC1)(C1=CC=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F3O5/c1-3-4-5-9-12-19-13-15-22(32-19)16-14-20(17-30-22)31-21(28)23(29-2,24(25,26)27)18-10-7-6-8-11-18/h6-8,10-13,15,20H,14,16-17H2,1-2H3/b19-12+/t20-,22+,23-/m1/s1

> <INCHI_KEY>
KBYDPKQBDCSBAD-CXUUVUIJSA-N

> <FORMULA>
C24H21F3O5

> <MOLECULAR_WEIGHT>
446.422

> <EXACT_MASS>
446.134108265

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79139083545059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5R,8R)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.329227003

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.990082354309219

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
113.80530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5R,8R)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.280   2.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.873   1.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.466   0.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.060   0.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.653  -0.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.990   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.760   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.990   3.437   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.300   0.564   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.633  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.840   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.150   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.920   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.150   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.610   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.300   3.644   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0       9.300   5.184   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      10.840   3.644   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       7.760   3.644   0.000  0.00  0.00           F+0
HETATM   30  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31   32                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20   26                                             
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   13   31                                                       
CONECT   31   30   10                                                       
CONECT   32   10    7                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
(2E,5R,8R)-2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid	Generator

Chemical Formula

C₂₄H₂₁F₃O₅

Average Mass

446.4220 Da

Monoisotopic Mass

446.13411 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@](C(=O)O[C@@H]1CC[C@]2(O\C(=C\C#CC#CC)C=C2)OC1)(C1=CC=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C24H21F3O5/c1-3-4-5-9-12-19-13-15-22(32-19)16-14-20(17-30-22)31-21(28)23(29-2,24(25,26)27)18-10-7-6-8-11-18/h6-8,10-13,15,20H,14,16-17H2,1-2H3/b19-12+/t20-,22+,23-/m1/s1

InChI Key

KBYDPKQBDCSBAD-CXUUVUIJSA-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
Chrysanthemum zawadskii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Ketal
Oxane
Dihydrofuran
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alkyl halide
Organic oxide
Organic oxygen compound
Organohalogen compound
Organofluoride
Organooxygen compound
Carbonyl group
Alkyl fluoride
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

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

163186624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (NP0175528)

MOL for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D MOL for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D SDF for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D-SDF for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

PDB for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D PDB for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

SMILES for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

INCHI for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

Structure for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D Structure for NP0175528 ((2e,5r,8r)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-en-8-yl (2r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)