NP-MRD: Showing NP-Card for (1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate (NP0283300)

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Record Information

Version

2.0

Created at

2022-09-09 10:30:25 UTC

Updated at

2022-09-09 10:30:26 UTC

NP-MRD ID

NP0283300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate

Description

(1R)-1-[(2S)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate is found in Talaromyces purpureogenus. Based on a literature review very few articles have been published on (1R)-1-[(2S)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212302D          

 30 32  0  0  1  0            999 V2000
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.7854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5520   -5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -4.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.1354    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.2474    0.9522    2.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    0.3344    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    0.3063    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    0.1064   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.1549    0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2498    0.8634   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242    0.8636    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    2.1219   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -0.2542   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.4160   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -2.5614    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -3.7752   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -2.5941    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.0693   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.2235   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    0.4280   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.4645   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.8687    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    1.3060    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.6032   -0.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8318    0.6059   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    1.6766   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    2.6645   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.6416    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    0.4471    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851    0.3312    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7293    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.7377   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -1.9527   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -3.1515   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2720    2.2350    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2335   -1.2571   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -3.7178   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -3.7985   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -4.6982    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.0872   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.1662   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    2.5503    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -0.7199    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7255    0.8822    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    0.7735    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -1.7254    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -1.7753   -1.7732 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 14  1  0
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 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
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 25 26  1  0
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 28 29  1  0
 29 30  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
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 11 12  1  0
 11 13  2  0
 17  3  1  0
 28 20  1  0
 21 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 14 47  1  0
 15 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
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  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END


  Mrv1652309092212302D          

 30 32  0  0  1  0            999 V2000
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.7854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5520   -5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0202   -4.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0283300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC2=C1C(=O)[C@@]1(O2)C(=O)C=C(C)C=C1C=O)[C@@H](CC(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-12(2)8-18(29-14(4)25)16-6-7-17-20(21(16)28-5)22(27)23(30-17)15(11-24)9-13(3)10-19(23)26/h6-7,9-12,18H,8H2,1-5H3/t18-,23+/m1/s1

> <INCHI_KEY>
JFVAWGUDTZFPLP-JPYJTQIMSA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.438

> <EXACT_MASS>
412.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29641638951518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(2S)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate

> <JCHEM_LOGP>
3.0889906123333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.643305977234173

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
109.89279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2S)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.310  -4.414   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.770  -4.414   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.407  -3.706   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.850  -4.414   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -1.746   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.160  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.310  -7.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540  -8.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -8.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.770  -7.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.276  -7.401   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.046  -6.068   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.437  -8.933   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.030  -9.559   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.437 -10.473   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.104 -11.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.771 -11.243   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.105 -10.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.438 -11.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.105  -8.933   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.771  -8.163   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.771  -6.623   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.105  -5.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16    3   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   28                                             
CONECT   21   20   16                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(2S)-2'-Formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetic acid	Generator

Chemical Formula

C₂₃H₂₄O₇

Average Mass

412.4380 Da

Monoisotopic Mass

412.15220 Da

IUPAC Name

(1R)-1-[(2S)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate

Traditional Name

(1R)-1-[(2S)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC2=C1C(=O)[C@@]1(O2)C(=O)C=C(C)C=C1C=O)[C@@H](CC(C)C)OC(C)=O

InChI Identifier

InChI=1S/C23H24O7/c1-12(2)8-18(29-14(4)25)16-6-7-17-20(21(16)28-5)22(27)23(30-17)15(11-24)9-13(3)10-19(23)26/h6-7,9-12,18H,8H2,1-5H3/t18-,23+/m1/s1

InChI Key

JFVAWGUDTZFPLP-JPYJTQIMSA-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
Penicillium purpurogenum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
Benzenoid
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	3.09	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.89 m³·mol⁻¹	ChemAxon
Polarizability	43.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

163023563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate (NP0283300)

MOL for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

3D MOL for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

3D SDF for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

3D-SDF for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

PDB for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

3D PDB for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

SMILES for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

INCHI for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

Structure for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)

3D Structure for NP0283300 ((1r)-1-[(2s)-2'-formyl-4-methoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',4'-dien-5-yl]-3-methylbutyl acetate)