NP-MRD: Showing NP-Card for (3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one (NP0222559)

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Record Information

Version

2.0

Created at

2022-09-06 00:25:31 UTC

Updated at

2022-09-06 00:25:31 UTC

NP-MRD ID

NP0222559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one

Description

(3AS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-hexahydrofuro[3,2-b]furan-2-one belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one is found in Plakortis halichondrioides. Based on a literature review very few articles have been published on (3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-hexahydrofuro[3,2-b]furan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202252D          

 25 26  0  0  1  0            999 V2000
   -0.9816    5.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6861    2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    2.1660    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  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 11 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    5.3279    1.6357    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    1.5323    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.2450    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.6763   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.9468    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2554   -3.0841   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -3.1299   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.1166   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.9283    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.1017   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    1.0635    0.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2165    2.2022    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.5310   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.5060   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    0.8789   -0.7196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4262   -0.5802   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -1.1083   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    1.6071   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    2.2772   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587    2.7232   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    2.3592    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.9872    0.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0736    0.9693    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.7340    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -2.0304    2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.6682    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    0.7194    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    2.5469    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.3815    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    1.5350   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.1073    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.4627   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -1.9382    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -4.0255    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -2.9162    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.3032   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -4.1123   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -3.0935   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -2.0907   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -3.0581    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -0.3380   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965    1.8530    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.0825    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.6419   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    2.9515   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    3.3419   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    1.0792   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    2.5930   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -1.1145   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -0.7457   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -1.4108    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -0.3014   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -2.0089   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    2.4700    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    3.1665    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.2337    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.0429    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.6435    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.2114    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.8461    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -2.8746    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 24  1  0
 24 25  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 11  1  0
 22 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 10 41  1  0
 12 42  1  0
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 13 44  1  0
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 13 46  1  0
 14 47  1  0
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 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  1
M  END


  Mrv1652309062202252D          

 25 26  0  0  1  0            999 V2000
   -0.9816    5.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6861    2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    2.1660    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  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 11 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\[C@H](CC)C\C(CC)=C\[C@@]1(CC)C[C@]2(CC)OC(=O)C[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O3/c1-6-11-12-17(7-2)13-18(8-3)15-21(9-4)16-22(10-5)19(24-21)14-20(23)25-22/h11-12,15,17,19H,6-10,13-14,16H2,1-5H3/b12-11+,18-15+/t17-,19-,21-,22-/m0/s1

> <INCHI_KEY>
MRLHJEHWGDONOP-OZRWHZHGSA-N

> <FORMULA>
C22H36O3

> <MOLECULAR_WEIGHT>
348.527

> <EXACT_MASS>
348.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40510433229164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-hexahydrofuro[3,2-b]furan-2-one

> <JCHEM_LOGP>
5.886172908999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239787748380217

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
103.81839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3H-furo[3,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.832   9.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.153   8.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.008   7.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.328   5.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.184   4.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.281   5.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.601   6.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.504   3.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.640   2.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.320   0.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.640  -3.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.834   1.834   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.168   2.604   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.299   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.744  -0.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.370  -1.722   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.105   2.537   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.425   4.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14   23                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18   22                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   11                                                       
CONECT   24    9   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆O₃

Average Mass

348.5270 Da

Monoisotopic Mass

348.26645 Da

IUPAC Name

(3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-hexahydrofuro[3,2-b]furan-2-one

Traditional Name

(3aS,5R,6aS)-5-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3H-furo[3,2-b]furan-2-one

CAS Registry Number

Not Available

SMILES

CC\C=C\[C@H](CC)C\C(CC)=C\[C@@]1(CC)C[C@]2(CC)OC(=O)C[C@@H]2O1

InChI Identifier

InChI=1S/C22H36O3/c1-6-11-12-17(7-2)13-18(8-3)15-21(9-4)16-22(10-5)19(24-21)14-20(23)25-22/h11-12,15,17,19H,6-10,13-14,16H2,1-5H3/b12-11+,18-15+/t17-,19-,21-,22-/m0/s1

InChI Key

MRLHJEHWGDONOP-OZRWHZHGSA-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
Plakortis halichondrioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Gamma butyrolactone
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.89	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.82 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

26598689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162844738

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one (NP0222559)

MOL for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

3D MOL for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

3D SDF for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

3D-SDF for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

PDB for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

3D PDB for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

SMILES for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

INCHI for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

Structure for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)

3D Structure for NP0222559 ((3as,5r,6as)-5-[(1e,4r,5e)-2,4-diethylocta-1,5-dien-1-yl]-5,6a-diethyl-dihydro-3h-furo[3,2-b]furan-2-one)