NP-MRD: Showing NP-Card for methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate (NP0305618)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 21:36:16 UTC

Updated at

2022-09-10 21:36:17 UTC

NP-MRD ID

NP0305618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate

Description

Methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate is found in Penicillium simplicissimum. Based on a literature review very few articles have been published on methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223362D          

 32 33  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    0.6629   -5.2262    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -3.8790    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -2.9130    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -3.2360    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.5122   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5772   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -0.9208   -0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.0293   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.4547    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.0904    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    1.3961    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.9771   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    3.0096   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    1.5792   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.6054   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.1844   -2.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -0.6652   -3.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.7110   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.0121   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    0.0898   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.4888   -0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4878    0.0338   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    0.4797   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    1.9629   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -0.1361   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.5181    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.7150    1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    1.6831    3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    2.7836    1.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -1.2040   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -2.1730    0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.6560    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -5.5358   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -5.2415    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -5.9001    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.8138    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.7336    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    2.9502   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    2.9127    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    4.0545   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    2.0179   -2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    0.6297   -3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    1.4126   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    2.0382   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.6518   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.4529   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -1.0700   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.1357    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    2.4991   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    2.3598    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    2.3144   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -1.2466   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095    0.0758   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0074    0.3124   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.7319    3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    2.0029    4.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    2.4802    3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -2.6484    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -2.1240    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -3.7104    1.1639 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 20 30  2  0
 30 31  1  0
 31 32  1  0
 30  5  1  0
 15  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  6
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  END


  Mrv1652309102223362D          

 32 33  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(OC2=C(O)C=C(C)C=C2C=O)C=CC(C(CC(C)C)OC(C)=O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O8/c1-13(2)9-20(31-15(4)26)17-7-8-19(21(23(17)29-5)24(28)30-6)32-22-16(12-25)10-14(3)11-18(22)27/h7-8,10-13,20,27H,9H2,1-6H3

> <INCHI_KEY>
IVYIJUUWHCVYGS-UHFFFAOYSA-N

> <FORMULA>
C24H28O8

> <MOLECULAR_WEIGHT>
444.48

> <EXACT_MASS>
444.178417862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4396049943153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate

> <JCHEM_LOGP>
4.586157933666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.066988461794592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.768911945689203

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000003

> <JCHEM_REFRACTIVITY>
118.45319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.627  -6.797   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   30                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   20    5   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid	Generator

Chemical Formula

C₂₄H₂₈O₈

Average Mass

444.4800 Da

Monoisotopic Mass

444.17842 Da

IUPAC Name

methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate

Traditional Name

methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(OC2=C(O)C=C(C)C=C2C=O)C=CC(C(CC(C)C)OC(C)=O)=C1OC

InChI Identifier

InChI=1S/C24H28O8/c1-13(2)9-20(31-15(4)26)17-7-8-19(21(23(17)29-5)24(28)30-6)32-22-16(12-25)10-14(3)11-18(22)27/h7-8,10-13,20,27H,9H2,1-6H3

InChI Key

IVYIJUUWHCVYGS-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

Species Name	Source	Reference
Penicillium simplicissimum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzyloxycarbonyl
Hydroxybenzaldehyde
Benzoic acid or derivatives
Anisole
Methoxybenzene
Benzaldehyde
Phenol ether
M-cresol
Benzoyl
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Toluene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.59	ChemAxon
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.45 m³·mol⁻¹	ChemAxon
Polarizability	46.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163063564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate (NP0305618)

MOL for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

3D MOL for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

3D SDF for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

3D-SDF for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

PDB for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

3D PDB for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

SMILES for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

INCHI for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

Structure for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)

3D Structure for NP0305618 (methyl 3-[1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate)