NP-MRD: Showing NP-Card for 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran (NP0031660)

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Record Information

Version

2.0

Created at

2021-06-19 22:40:54 UTC

Updated at

2021-06-30 00:00:22 UTC

NP-MRD ID

NP0031660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran

Provided By

JEOL Database JEOL Logo

Description

11-Methoxy-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaen-5-ol belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran is found in Lecanora cinereocarnea and Lecanora leprosa. 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran was first documented in 2001 (Tanahashi, T., et al.). Based on a literature review very few articles have been published on 11-methoxy-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaen-5-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100403D          

 32 34  0  0  0  0            999 V2000
   -4.1785    2.9464    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    3.2835    1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    2.5130    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.8836    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    2.2099    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.7303    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.1029    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7790    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.4381    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2822   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.6716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.7453   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -2.0201   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -3.0472   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.2635   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1751    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5593    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.1343    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    3.6486    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    3.0539    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    1.9375    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.7335    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.0400    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    3.6098    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.9687    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0968    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.3138   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.4861   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.5276   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.5955    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.1157    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.5107    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 18  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9  3  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  9 26  1  0  0  0  0
  4 22  1  0  0  0  0
 12 27  1  0  0  0  0
 15 29  1  0  0  0  0
 14 28  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  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
M  END

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.1785    2.9464    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    3.2835    1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    2.5130    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.8836    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    2.2099    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.7303    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.1029    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7790    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.4381    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2822   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.6716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.7453   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -2.0201   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -3.0472   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.2635   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1751    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5593    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.1343    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    3.6486    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    3.0539    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    1.9375    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.7335    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.0400    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    3.6098    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.9687    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0968    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.3138   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.4861   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.5276   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.5955    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.1157    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.5107    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0
  3  4  2  0
 15 16  1  0
 16 18  2  0
 11 18  1  0
  8  9  2  0
  4  5  1  0
  5  7  2  0
  8 10  1  0
 10 11  1  0
 18  7  1  0
  7  8  1  0
  3  2  1  0
 11 12  2  0
 13 14  1  0
  9  3  1  0
  5  6  1  0
 12 13  1  0
 16 17  1  0
  2  1  1  0
  9 26  1  0
  4 22  1  0
 12 27  1  0
 15 29  1  0
 14 28  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END


  Mrv1652306202100403D          

 32 34  0  0  0  0            999 V2000
   -4.1785    2.9464    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    3.2835    1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    2.5130    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.8836    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    2.2099    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.7303    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.1029    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7790    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.4381    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2822   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.6716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.7453   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -2.0201   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -3.0472   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.2635   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1751    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5593    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.1343    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    3.6486    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    3.0539    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    1.9375    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.7335    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.0400    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    3.6098    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.9687    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0968    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.3138   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.4861   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.5276   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.5955    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.1157    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.5107    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 18  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9  3  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  9 26  1  0  0  0  0
  4 22  1  0  0  0  0
 12 27  1  0  0  0  0
 15 29  1  0  0  0  0
 14 28  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  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
M  END
> <DATABASE_ID>
NP0031660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(OC3=C([H])C(OC([H])([H])[H])=C([H])C(=C23)C([H])([H])[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-8-4-10(16)6-12-14(8)15-9(2)5-11(17-3)7-13(15)18-12/h4-7,16H,1-3H3

> <INCHI_KEY>
ZMMPJNGZIMNMNG-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92122549074786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methoxy-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.7168532883333336

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.331563835779505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.834515465837385

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
69.7533

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methoxy-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.1785    2.9464    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    3.2835    1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    2.5130    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.8836    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    2.2099    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.7303    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.1029    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7790    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.4381    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2822   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.6716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.7453   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -2.0201   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -3.0472   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.2635   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1751    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5593    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.1343    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    3.6486    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    3.0539    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    1.9375    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.7335    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.0400    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    3.6098    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.9687    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0968    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.3138   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.4861   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.5276   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.5955    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.1157    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.5107    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0
  3  4  2  0
 15 16  1  0
 16 18  2  0
 11 18  1  0
  8  9  2  0
  4  5  1  0
  5  7  2  0
  8 10  1  0
 10 11  1  0
 18  7  1  0
  7  8  1  0
  3  2  1  0
 11 12  2  0
 13 14  1  0
  9  3  1  0
  5  6  1  0
 12 13  1  0
 16 17  1  0
  2  1  1  0
  9 26  1  0
  4 22  1  0
 12 27  1  0
 15 29  1  0
 14 28  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
  1 19  1  0
  1 20  1  0
  1 21  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      -4.178   2.946   1.388  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.923   3.284   1.967  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.850   2.513   1.606  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.644   2.884   2.201  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.582   2.210   1.955  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.798   2.730   2.668  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.560   1.103   1.060  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.674   0.779   0.493  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.883   1.438   0.728  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.566  -0.282  -0.340  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.729  -0.672  -0.333  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.202  -1.745  -1.087  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.555  -2.020  -0.972  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.128  -3.047  -1.664  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.377  -1.264  -0.148  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.884  -0.175   0.616  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.878   0.559   1.470  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.495   0.134   0.514  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.924   3.649   1.775  0.00  0.00           H+0
HETATM   20  H   UNK     0      -4.153   3.054   0.299  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.489   1.938   1.680  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.657   3.733   2.884  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.555   3.040   1.945  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.566   3.610   3.279  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.192   1.969   3.344  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.780   1.097   0.231  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.532  -2.314  -1.717  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.442  -3.486  -2.195  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.433  -1.528  -0.097  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.967   1.595   1.137  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.878   0.116   1.403  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.582   0.511   2.520  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    9                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   23   24   25                                             
CONECT    7    5   18    8                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8    3   26                                                  
CONECT   10    8   11                                                       
CONECT   11   18   10   12                                                  
CONECT   12   11   13   27                                                  
CONECT   13   15   14   12                                                  
CONECT   14   13   28                                                       
CONECT   15   13   16   29                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   30   31   32                                             
CONECT   18   16   11    7                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    4                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    9                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   17                                                            
CONECT   31   17                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

RDKit          3D

32 34  0  0  0  0  0  0  0  0999 V2000
   -4.1785    2.9464    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    3.2835    1.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    2.5130    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    2.8836    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    2.2099    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.7303    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.1029    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7790    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.4381    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2822   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.6716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.7453   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -2.0201   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -3.0472   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.2635   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1751    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.5593    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    0.1343    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    3.6486    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    3.0539    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    1.9375    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    3.7335    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.0400    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    3.6098    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.9687    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0968    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -2.3138   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.4861   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -1.5276   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.5955    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.1157    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.5107    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0
  3  4  2  0
 15 16  1  0
 16 18  2  0
 11 18  1  0
  8  9  2  0
  4  5  1  0
  5  7  2  0
  8 10  1  0
 10 11  1  0
 18  7  1  0
  7  8  1  0
  3  2  1  0
 11 12  2  0
 13 14  1  0
  9  3  1  0
  5  6  1  0
 12 13  1  0
 16 17  1  0
  2  1  1  0
  9 26  1  0
  4 22  1  0
 12 27  1  0
 15 29  1  0
 14 28  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₃

Average Mass

242.2740 Da

Monoisotopic Mass

242.09429 Da

IUPAC Name

11-methoxy-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol

Traditional Name

11-methoxy-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C2C(OC3=C([H])C(OC([H])([H])[H])=C([H])C(=C23)C([H])([H])[H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H14O3/c1-8-4-10(16)6-12-14(8)15-9(2)5-11(17-3)7-13(15)18-12/h4-7,16H,1-3H3

InChI Key

ZMMPJNGZIMNMNG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lecanora cinereocarnea	JEOL database	Tanahashi, T., et al, Phytochemistry 58, 1129 (2001)
Lecanora leprosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.03	ALOGPS
logP	3.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.75 m³·mol⁻¹	ChemAxon
Polarizability	26.92 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

23253449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85811981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanahashi, T., et al. (2001). Tanahashi, T., et al, Phytochemistry 58, 1129 (2001) . Phytochem..

Showing NP-Card for 3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran (NP0031660)

MOL for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

3D MOL for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

3D SDF for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

3D-SDF for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

PDB for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

3D PDB for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

SMILES for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

INCHI for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

Structure for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)

3D Structure for NP0031660 (3-hydroxy-7-methoxy-1,9-dimethyldibenzofuran)