NP-MRD: Showing NP-Card for (1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate (NP0273169)

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Record Information

Version

2.0

Created at

2022-09-08 20:07:12 UTC

Updated at

2022-09-08 20:07:12 UTC

NP-MRD ID

NP0273169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate

Description

(1'R,2R,2'R,5'S,6'S,7'S,10'S,12'S,14'S)-6',10'-dimethyl-5-oxo-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]Tetradecan]-8'-en-7'-yl acetate belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. (1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate is found in Petunia integrifolia. Based on a literature review very few articles have been published on (1'R,2R,2'R,5'S,6'S,7'S,10'S,12'S,14'S)-6',10'-dimethyl-5-oxo-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]Tetradecan]-8'-en-7'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222072D          

 39 45  0  0  1  0            999 V2000
    4.1811    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.5436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2082    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -0.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8579    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -1.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824   -1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5574    0.1750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4870    0.4795    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 19  7  1  6  0  0  0
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 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
  5 38  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END

     RDKit          3D

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 37 79  1  0
 37 80  1  0
M  END


  Mrv1652309082222072D          

 39 45  0  0  1  0            999 V2000
    4.1811    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3833    0.5436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6341   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -0.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8579    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -1.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824   -1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0871   -2.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2352   -0.8695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4104   -0.8851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8700   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5574    0.1750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7136    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6825   -0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.3507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0719   -2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0602    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -0.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4870    0.4795    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
  5  4  1  1  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  1  6  0  0  0
  8 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  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  7  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
  5 38  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0273169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@@H]1CC[C@@H]2[C@H]3[C@@H]4O[C@@H]4[C@@]4(CCC(=O)O4)[C@@H](C)C3=C[C@H](OC(C)=O)[C@@]12C)[C@H]1C[C@@]2(C)O[C@](C)(OC2(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O8/c1-15(21-14-28(6)27(4,5)38-30(8,36-21)39-28)19-9-10-20-24-18(13-22(29(19,20)7)34-17(3)32)16(2)31(26-25(24)35-26)12-11-23(33)37-31/h13,15-16,19-22,24-26H,9-12,14H2,1-8H3/t15-,16-,19-,20+,21+,22-,24-,25-,26-,28+,29-,30-,31+/m0/s1

> <INCHI_KEY>
JFZWPMXWDBVHDW-UAELNIRMSA-N

> <FORMULA>
C31H44O8

> <MOLECULAR_WEIGHT>
544.685

> <EXACT_MASS>
544.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.9013966538259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,5'S,6'S,7'S,10'S,12'S,14'S)-6',10'-dimethyl-5-oxo-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-7'-yl acetate

> <JCHEM_LOGP>
4.129157741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.833821150151248

> <JCHEM_POLAR_SURFACE_AREA>
92.82000000000002

> <JCHEM_REFRACTIVITY>
140.4905

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,5'S,6'S,7'S,10'S,12'S,14'S)-6',10'-dimethyl-5-oxo-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-7'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.805   3.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.265   3.682   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.470   5.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.520   2.333   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.316   1.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.855   1.044   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.650  -0.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.190  -0.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.935   1.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.985  -1.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.867  -0.302   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.340  -0.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.369  -2.290   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.632  -3.171   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.914  -2.793   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.241  -2.913   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.496  -4.261   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.701  -2.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.906  -1.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.366  -1.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.357  -2.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.939  -2.216   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.071  -0.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.907   0.327   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.199   1.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.452  -0.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.274  -1.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.033  -2.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.134  -4.052   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.007  -1.028   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.164   0.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.979   2.056   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.367   0.916   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.988  -0.552   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.485  -2.008   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.951  -2.478   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.966  -3.471   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.571  -0.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.642   0.895   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   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15   16                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10                                                       
CONECT   16   10   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18    7   20                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31   26                                                       
CONECT   34   31   35                                                       
CONECT   35   34   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   23    5   20   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2'r,5's,6's,7's,10's,12's,14's)-6',10'-Dimethyl-5-oxo-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0,.0,]tetradecan]-8'-en-7'-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₄O₈

Average Mass

544.6850 Da

Monoisotopic Mass

544.30362 Da

IUPAC Name

(1'R,2R,2'R,5'S,6'S,7'S,10'S,12'S,14'S)-6',10'-dimethyl-5-oxo-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-7'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@@H]1CC[C@@H]2[C@H]3[C@@H]4O[C@@H]4[C@@]4(CCC(=O)O4)[C@@H](C)C3=C[C@H](OC(C)=O)[C@@]12C)[C@H]1C[C@@]2(C)O[C@](C)(OC2(C)C)O1

InChI Identifier

InChI=1S/C31H44O8/c1-15(21-14-28(6)27(4,5)38-30(8,36-21)39-28)19-9-10-20-24-18(13-22(29(19,20)7)34-17(3)32)16(2)31(26-25(24)35-26)12-11-23(33)37-31/h13,15-16,19-22,24-26H,9-12,14H2,1-8H3/t15-,16-,19-,20+,21+,22-,24-,25-,26-,28+,29-,30-,31+/m0/s1

InChI Key

JFZWPMXWDBVHDW-UAELNIRMSA-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
Petunia integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

1,3-dioxepane
Oxepane
Ortho ester
Carboxylic acid orthoester
Meta-dioxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Meta-dioxolane
Tetrahydrofuran
Carboxylic acid ester
Orthocarboxylic acid derivative
Lactone
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Oxirane
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	4.13	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	140.49 m³·mol⁻¹	ChemAxon
Polarizability	59.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162969086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate (NP0273169)

MOL for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

3D MOL for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

3D SDF for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

3D-SDF for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

PDB for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

3D PDB for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

SMILES for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

INCHI for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

Structure for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)

3D Structure for NP0273169 ((1'r,2r,2'r,5's,6's,7's,10's,12's,14's)-6',10'-dimethyl-5-oxo-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-7'-yl acetate)