NP-MRD: Showing NP-Card for 3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen (NP0031538)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:35:31 UTC

Updated at

2021-06-30 00:00:10 UTC

NP-MRD ID

NP0031538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen

Provided By

JEOL Database JEOL Logo

Description

3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen is found in Esenbeckia grandiflora. 3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen was first documented in 2005 (Nunes,F. M., et al.). Based on a literature review very few articles have been published on 6,9-dimethoxy-7H-furo[3,2-g]chromen-7-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100353D          

 28 30  0  0  0  0            999 V2000
    3.9128   -1.6451   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.2975   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3850   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.5211    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.3781    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.2174    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.1110    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.2555    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.3361    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    2.8694    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.1309    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.3278   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.2998   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    4.2378   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.4114   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.5669   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.7404   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9409   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.7762   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.9061   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -2.6019   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.3259    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.5811    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.6454    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.8279    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    4.9402   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    4.8174   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    3.7460   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  2  0  0  0  0
 15 12  2  0  0  0  0
 12 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  5 15  1  0  0  0  0
 13 14  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  4 22  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.9128   -1.6451   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.2975   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3850   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.5211    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.3781    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.2174    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.1110    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.2555    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.3361    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    2.8694    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.1309    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.3278   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.2998   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    4.2378   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.4114   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.5669   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.7404   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9409   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.7762   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.9061   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -2.6019   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.3259    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.5811    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.6454    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.8279    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    4.9402   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    4.8174   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    3.7460   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  2  0
 15 12  2  0
 12 11  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
 17  3  1  0
  3  4  2  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
  3  2  1  0
  9 10  1  0
  2  1  1  0
 10 11  1  0
 12 13  1  0
  5 15  1  0
 13 14  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  4 22  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END


  Mrv1652306202100353D          

 28 30  0  0  0  0            999 V2000
    3.9128   -1.6451   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.2975   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3850   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.5211    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.3781    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.2174    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.1110    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.2555    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.3361    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    2.8694    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.1309    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.3278   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.2998   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    4.2378   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.4114   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.5669   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.7404   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9409   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.7762   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.9061   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -2.6019   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.3259    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.5811    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.6454    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.8279    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    4.9402   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    4.8174   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    3.7460   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  2  0  0  0  0
 15 12  2  0  0  0  0
 12 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  5 15  1  0  0  0  0
 13 14  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  4 22  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(O1)C(OC([H])([H])[H])=C1OC(=O)C(OC([H])([H])[H])=C([H])C1=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c1-15-9-6-8-5-7-3-4-17-10(7)12(16-2)11(8)18-13(9)14/h3-6H,1-2H3

> <INCHI_KEY>
XMAACIOVOFLIMM-UHFFFAOYSA-N

> <FORMULA>
C13H10O5

> <MOLECULAR_WEIGHT>
246.218

> <EXACT_MASS>
246.052823422

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53923280005985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9-dimethoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.650814791666666

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.926022307258246

> <JCHEM_POLAR_SURFACE_AREA>
57.9

> <JCHEM_REFRACTIVITY>
63.571500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9-dimethoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.9128   -1.6451   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.2975   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3850   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.5211    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.3781    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.2174    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.1110    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.2555    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.3361    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    2.8694    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.1309    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.3278   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.2998   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    4.2378   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.4114   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.5669   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.7404   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9409   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.7762   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.9061   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -2.6019   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.3259    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.5811    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.6454    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.8279    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    4.9402   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    4.8174   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    3.7460   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  2  0
 15 12  2  0
 12 11  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
 17  3  1  0
  3  4  2  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
  3  2  1  0
  9 10  1  0
  2  1  1  0
 10 11  1  0
 12 13  1  0
  5 15  1  0
 13 14  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  4 22  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.913  -1.645  -1.591  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.395  -1.298  -0.310  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.344  -0.385  -0.312  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.416  -0.521   0.644  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.279   0.378   0.744  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.686   0.217   1.748  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.773   1.111   1.798  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.908   1.256   2.642  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.609   2.336   2.166  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.987   2.869   1.086  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.861   2.131   0.849  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.917   2.328  -0.171  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.912   3.300  -1.155  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.978   4.238  -1.127  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.150   1.411  -0.181  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.135   1.567  -1.187  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.248   0.740  -1.299  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.092   0.941  -2.166  0.00  0.00           O+0
HETATM   19  H   UNK     0       3.117  -1.776  -2.332  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.648  -0.906  -1.921  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.434  -2.602  -1.489  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.501  -1.326   1.368  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.607  -0.581   2.480  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.178   0.645   3.492  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.524   2.828   2.468  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.823   4.940  -1.952  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.973   4.817  -0.198  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.942   3.746  -1.293  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    3    1                                                       
CONECT    3   17    4    2                                                  
CONECT    4    5    3   22                                                  
CONECT    5    6    4   15                                                  
CONECT    6    7    5   23                                                  
CONECT    7   11    6    8                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11    7   12   10                                                  
CONECT   12   15   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   26   27   28                                             
CONECT   15   12   16    5                                                  
CONECT   16   15   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    4                                                            
CONECT   23    6                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   14                                                            
CONECT   27   14                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

RDKit          3D

28 30  0  0  0  0  0  0  0  0999 V2000
    3.9128   -1.6451   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.2975   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3850   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.5211    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.3781    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.2174    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.1110    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    1.2555    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    2.3361    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    2.8694    1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.1309    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.3278   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.2998   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    4.2378   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.4114   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.5669   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.7404   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9409   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.7762   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.9061   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -2.6019   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.3259    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.5811    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.6454    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    2.8279    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    4.9402   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    4.8174   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    3.7460   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  2  0
 15 12  2  0
 12 11  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
 15 16  1  0
 16 17  1  0
 17  3  1  0
  3  4  2  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
  3  2  1  0
  9 10  1  0
  2  1  1  0
 10 11  1  0
 12 13  1  0
  5 15  1  0
 13 14  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  4 22  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₃H₁₀O₅

Average Mass

246.2180 Da

Monoisotopic Mass

246.05282 Da

IUPAC Name

6,9-dimethoxy-7H-furo[3,2-g]chromen-7-one

Traditional Name

6,9-dimethoxyfuro[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(O1)C(OC([H])([H])[H])=C1OC(=O)C(OC([H])([H])[H])=C([H])C1=C2[H]

InChI Identifier

InChI=1S/C13H10O5/c1-15-9-6-8-5-7-3-4-17-10(7)12(16-2)11(8)18-13(9)14/h3-6H,1-2H3

InChI Key

XMAACIOVOFLIMM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Esenbeckia grandiflora	JEOL database	Nunes,F. M., et al, Magn. Reson. Chem. 43, 864 (2005)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

8-methoxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Furan
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
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	2.1	ALOGPS
logP	1.65	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.57 m³·mol⁻¹	ChemAxon
Polarizability	24.54 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28283024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nunes,F. M., et al. (2005). Nunes,F. M., et al, Magn. Reson. Chem. 43, 864 (2005). Mag. Reson. Chem..

Showing NP-Card for 3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen (NP0031538)

MOL for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

3D MOL for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

3D SDF for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

3D-SDF for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

PDB for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

3D PDB for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

SMILES for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

INCHI for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

Structure for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)

3D Structure for NP0031538 (3,8-dimethoxyfuro[3,2-g]coumarin. 3,8-dimethoxypsoralen)