NP-MRD: Showing NP-Card for 10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione (NP0174737)

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Record Information

Version

2.0

Created at

2022-09-03 12:02:45 UTC

Updated at

2022-09-03 12:02:45 UTC

NP-MRD ID

NP0174737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione

Description

10-Hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]Tridecane-2,5-dione belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). Based on a literature review very few articles have been published on 10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]Tridecane-2,5-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214022D          

 28 30  0  0  0  0            999 V2000
    3.4935   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954   -3.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0053   -4.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2602   -5.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672   -5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8196   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 11 28  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
    6.9265    3.4329   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    1.9505   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    1.5974   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    0.0765   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -0.2082   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.1439   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.5540    0.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3654   -1.8098    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -2.0106    1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -2.6751    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -2.3370    0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8207   -2.9542   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -2.6516    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -3.3872    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.9656    0.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4421   -2.0907    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -1.5428   -0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.2444   -0.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4843    0.7818    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    0.5579    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    0.6113   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586    0.3717    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    1.9329   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    0.0421   -1.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5533    1.3843   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.4963   -0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7071   -0.1917   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -0.8226    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8662    3.7162   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    4.0137    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730    3.6591   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    1.6317    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    1.4322   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.8442   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    2.1245    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -0.3862   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.2241    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.2743    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -3.2264   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -3.9549   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -2.4138   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -2.4626   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.5967    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -3.1639    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -0.0444   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    0.8565    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.7783   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -0.3928    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    1.3777    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1756   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1804    0.6143    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4445   -0.7371    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0951    0.9347    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    1.8429   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8910    2.3330   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    2.6474   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.5871   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.8357   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.0351    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    0.9173   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -0.5363   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.5503    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 28  1  0
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 28 62  1  1
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 16 43  1  0
 16 44  1  0
 15 42  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
M  END


  Mrv1652309032214022D          

 28 30  0  0  0  0            999 V2000
    3.4935   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954   -3.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0053   -4.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0672   -5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5844   -4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0745   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)C1C2CC3C(O)C(CCC(C)C)OCC3C(=O)C2(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-5-6-7-16(23)18-15-10-13-14(20(25)22(15,4)28-21(18)26)11-27-17(19(13)24)9-8-12(2)3/h12-15,17-19,24H,5-11H2,1-4H3

> <INCHI_KEY>
NUKSXBQXIWCMAT-UHFFFAOYSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.508

> <EXACT_MASS>
394.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.63798053241476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0^{3,7}]tridecane-2,5-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.694774465666667

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.919799950224196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099349571793374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.268612909407252

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
103.2657

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0^{3,7}]tridecane-2,5-dione

> <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       6.521  -3.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.855  -3.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.189  -3.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.522  -3.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.856  -3.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.856  -5.385   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.190  -3.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.351  -1.543   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.206  -0.513   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.857  -1.223   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.627  -2.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.532  -1.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.133  -2.877   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.164  -1.732   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.609  -4.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.116  -4.661   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.591  -6.126   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.561  -7.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.037  -8.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.543  -9.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.019 -10.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.525 -10.840   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.989 -11.664   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.055  -6.950   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.024  -8.095   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.579  -5.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.072  -5.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.597  -3.701   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27    7   11                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₆

Average Mass

394.5080 Da

Monoisotopic Mass

394.23554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC(=O)C1C2CC3C(O)C(CCC(C)C)OCC3C(=O)C2(C)OC1=O

InChI Identifier

InChI=1S/C22H34O6/c1-5-6-7-16(23)18-15-10-13-14(20(25)22(15,4)28-21(18)26)11-27-17(19(13)24)9-8-12(2)3/h12-15,17-19,24H,5-11H2,1-4H3

InChI Key

NUKSXBQXIWCMAT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-acyloxy ketones

Alternative Parents

Substituents

Alpha-acyloxy ketone
1,3-dicarbonyl compound
Oxane
Gamma butyrolactone
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
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	2.96	ALOGPS
logS	-3.7	ALOGPS

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

163065335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione (NP0174737)

MOL for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

3D MOL for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

3D SDF for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

3D-SDF for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

PDB for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

3D PDB for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

SMILES for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

INCHI for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

Structure for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)

3D Structure for NP0174737 (10-hydroxy-3-methyl-11-(3-methylbutyl)-6-pentanoyl-4,12-dioxatricyclo[7.4.0.0³,⁷]tridecane-2,5-dione)