NP-MRD: Showing NP-Card for 2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate (NP0312388)

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Record Information

Version

2.0

Created at

2022-09-11 09:08:12 UTC

Updated at

2022-09-11 09:08:13 UTC

NP-MRD ID

NP0312388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

Description

30-Methyloscillatoxin D belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on 30-Methyloscillatoxin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211082D          

 40 43  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
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    4.7762   -0.4940    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.2208    0.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9691    1.5462    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.5172    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    0.7943    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6166    1.5219   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.7581    0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5254    0.0829   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -0.9028    0.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7742   -0.9163    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.3247    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.3946    2.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2692    1.5952    2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -0.5982   -0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6081   -1.7171   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4109   -3.4995    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -3.2882    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0066   -2.4184   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    0.5453   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    1.0070    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    1.2849   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.1129   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554    0.6506   -2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    0.4910   -3.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    0.3636   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.3458    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -2.3331    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1629   -0.4410   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    2.0421   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    2.1484    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2706    2.5924    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5989    1.4823   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    2.5859   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.1393   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4052   -0.3653    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3334    2.5550    2.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0583    4.3170   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
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 11 12  2  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 23 24  1  0
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 13  8  1  0
 24 19  1  0
 40 34  1  0
 31 10  1  0
  1 41  1  0
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  1 43  1  0
  3 44  1  6
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  5 47  1  0
  5 48  1  0
  6 49  1  6
  7 50  1  0
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  7 52  1  0
  8 53  1  1
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 13 56  1  1
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 14 59  1  0
 15 60  1  6
 19 61  1  1
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 33 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 39 83  1  0
 40 84  1  0
M  END


  Mrv1652309112211082D          

 40 43  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8226   -0.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](CC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)OC1CC(=O)OC1C)C(=O)[C@H](C)CC2(C)C)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21?,24-,25?,27-,29+,32-/m0/s1

> <INCHI_KEY>
PRHBNKNLOZFUEA-FWUUVAIASA-N

> <FORMULA>
C32H44O8

> <MOLECULAR_WEIGHT>
556.696

> <EXACT_MASS>
556.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.182438113569546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

> <JCHEM_LOGP>
6.046173644999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.689439361051637

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362680876144521

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8907838245975

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
149.71799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.263  -3.706   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.232  -2.562   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.701  -2.723   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.002  -1.228   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.508  -1.548   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.653  -0.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.393  -9.830   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.947  -9.830   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15   31                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   10   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   10   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    3   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₈

Average Mass

556.6960 Da

Monoisotopic Mass

556.30362 Da

IUPAC Name

2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

Traditional Name

2-methyl-5-oxooxolan-3-yl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC[C@H](C)[C@H]1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)OC1CC(=O)OC1C)C(=O)[C@H](C)CC2(C)C)C1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21?,24-,25?,27-,29+,32-/m0/s1

InChI Key

PRHBNKNLOZFUEA-FWUUVAIASA-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 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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
1,3-dicarbonyl compound
Pyran
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	6.05	ChemAxon
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.72 m³·mol⁻¹	ChemAxon
Polarizability	60.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

161169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

185389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate (NP0312388)

MOL for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

3D MOL for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

3D SDF for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

3D-SDF for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

PDB for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

3D PDB for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

SMILES for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

INCHI for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

Structure for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)

3D Structure for NP0312388 (2-methyl-5-oxooxolan-3-yl (2r,3s,6s,7s,9r)-2-[(2s,5s)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate)