NP-MRD: Showing NP-Card for Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate (NP0007970)

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Record Information

Version

2.0

Created at

2020-12-09 05:35:08 UTC

Updated at

2021-07-15 16:59:04 UTC

NP-MRD ID

NP0007970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate

Provided By

NPAtlas

Description

Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate is found in Penicillium. Based on a literature review very few articles have been published on dimethyl-8-methoxy-9-oxo-9h-xanthene-1,6-dicarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

 39 41  0  0  0  0            999 V2000
    6.4839    0.6373   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.4319   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5775   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.9052    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.3609   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.5221    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.3317    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    0.4868    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.8568    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.0327    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.2239    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0654    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.5823   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.7862   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5675    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.2405    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.2321    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.3368    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.1615   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.3089   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.0935   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.7253   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5313   -2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.1885   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0009   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    1.2021   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.2982   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    1.3022   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.8057    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.9802    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0574    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.8433    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.4408    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.2563    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    1.3647    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3133   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.5970   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.2055   -4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.1297   -2.2343 H   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  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  5  1  0  0  0  0
 24 10  1  0  0  0  0
 22 13  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  6 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.4839    0.6373   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.4319   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5775   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.9052    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.3609   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.5221    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.3317    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    0.4868    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.8568    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.0327    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.2239    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0654    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.5823   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.7862   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5675    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.2405    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.2321    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.3368    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.1615   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.3089   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.0935   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.7253   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5313   -2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.1885   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0009   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    1.2021   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.2982   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    1.3022   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.8057    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.9802    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0574    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.8433    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.4408    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.2563    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    1.3647    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3133   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.5970   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.2055   -4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.1297   -2.2343 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  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
 24 10  1  0
 22 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 25 39  1  0
M  END


  Mrv1652306242106053D          

 39 41  0  0  0  0            999 V2000
    6.4839    0.6373   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.4319   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5775   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.9052    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.3609   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.5221    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.3317    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    0.4868    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.8568    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.0327    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.2239    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0654    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.5823   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.7862   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5675    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.2405    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.2321    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.3368    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.1615   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.3089   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.0935   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.7253   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5313   -2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.1885   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0009   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    1.2021   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.2982   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    1.3022   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.8057    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.9802    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0574    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.8433    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.4408    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.2563    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    1.3647    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3133   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.5970   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.2055   -4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.1297   -2.2343 H   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  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  5  1  0  0  0  0
 24 10  1  0  0  0  0
 22 13  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  6 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(C(=O)OC([H])([H])[H])=C2C(=O)C3=C(OC([H])([H])[H])C([H])=C(C([H])=C3OC2=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O7/c1-22-12-7-9(17(20)23-2)8-13-15(12)16(19)14-10(18(21)24-3)5-4-6-11(14)25-13/h4-8H,1-3H3

> <INCHI_KEY>
HDHWXNWXFRRTAE-UHFFFAOYSA-N

> <FORMULA>
C18H14O7

> <MOLECULAR_WEIGHT>
342.303

> <EXACT_MASS>
342.073952791

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68586169194334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dimethyl 8-methoxy-9-oxo-9H-xanthene-1,6-dicarboxylate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.808922882666667

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7427286605539236

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
87.33010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethyl 8-methoxy-9-oxoxanthene-1,6-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.4839    0.6373   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.4319   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5775   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.9052    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.3609   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.5221    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.3317    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    0.4868    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.8568    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.0327    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.2239    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0654    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.5823   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.7862   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5675    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.2405    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.2321    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.3368    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.1615   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.3089   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.0935   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.7253   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5313   -2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.1885   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0009   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    1.2021   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.2982   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    1.3022   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.8057    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.9802    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0574    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.8433    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.4408    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.2563    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    1.3647    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3133   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.5970   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.2055   -4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.1297   -2.2343 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  1  0
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 14 19  1  0
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 25  5  1  0
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  1 26  1  0
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  9 30  1  0
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 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.484   0.637  -1.534  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.076   0.432  -1.429  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.389   0.578  -0.247  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.038   0.905   0.776  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.950   0.361  -0.172  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.318   0.522   1.041  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.963   0.332   1.174  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.291   0.487   2.389  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.075   0.857   3.507  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.187  -0.033   0.074  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.182  -0.224   0.208  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.694  -0.065   1.341  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.937  -0.582  -0.890  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.299  -0.786  -0.806  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.079  -0.568   0.390  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.197  -1.240   0.471  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.868   0.232   1.472  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.750   0.337   2.572  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.974  -1.161  -1.992  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.289  -1.309  -3.165  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.934  -1.093  -3.203  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.216  -0.725  -2.072  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.078  -0.531  -2.139  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.836  -0.189  -1.126  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.201   0.001  -1.271  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.658   1.202  -2.492  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.047  -0.298  -1.609  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.863   1.302  -0.731  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.879   0.806   1.928  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.394   0.980   4.380  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.807   0.057   3.673  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.538   1.843   3.292  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.560  -0.441   3.328  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.788   0.256   2.134  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.726   1.365   3.019  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.034  -1.313  -1.888  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.852  -1.597  -4.044  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.381  -1.206  -4.123  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.688  -0.130  -2.234  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   30   31   32                                             
CONECT   10    7   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   33   34   35                                             
CONECT   19   14   20   36                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23   13                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   10                                                  
CONECT   25   24    5   39                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    6                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   18                                                            
CONECT   34   18                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   25                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
    6.4839    0.6373   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.4319   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.5775   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.9052    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.3609   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    0.5221    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.3317    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    0.4868    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.8568    3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.0327    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.2239    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0654    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.5823   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.7862   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -0.5675    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.2405    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.2321    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.3368    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -1.1615   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.3089   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.0935   -3.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.7253   -2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5313   -2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.1885   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0009   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    1.2021   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.2982   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    1.3022   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.8057    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.9802    4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0574    3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.8433    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.4408    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.2563    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    1.3647    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.3133   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.5970   -4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.2055   -4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -0.1297   -2.2343 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  1  0
  7 10  2  0
 10 11  1  0
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 15 16  2  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
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 25  5  1  0
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 22 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 25 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Dimethyl-8-methoxy-9-oxo-9H-xanthene-1,6-dicarboxylic acid	Generator
1,6-Dimethyl 8-methoxy-9-oxo-9H-xanthene-1,6-dicarboxylic acid	Generator

Chemical Formula

C₁₈H₁₄O₇

Average Mass

342.3030 Da

Monoisotopic Mass

342.07395 Da

IUPAC Name

1,6-dimethyl 8-methoxy-9-oxo-9H-xanthene-1,6-dicarboxylate

Traditional Name

1,6-dimethyl 8-methoxy-9-oxoxanthene-1,6-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC2=C(C(OC)=C1)C(=O)C1=C(C=CC=C1O2)C(=O)OC

InChI Identifier

InChI=1S/C18H14O7/c1-22-12-7-9(17(20)23-2)8-13-15(12)16(19)14-10(18(21)24-3)5-4-6-11(14)25-13/h4-8H,1-3H3

InChI Key

HDHWXNWXFRRTAE-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	18759333

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
M-methoxybenzoic acid or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Methyl ester
Heteroaromatic compound
Vinylogous ester
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	2.32	ALOGPS
logP	2.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	34.69 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	No	ChemAxon

External Links

NPAtlas ID

NPA005044

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26949178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25130584

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate (NP0007970)

MOL for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

3D MOL for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

3D SDF for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

3D-SDF for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

PDB for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

3D PDB for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

SMILES for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

INCHI for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

Structure for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)

3D Structure for NP0007970 (Dimethyl 8‐methoxy‐9‐oxo‐9H‐xanthene‐1, 6‐dicarboxylate)