NP-MRD: Showing NP-Card for 7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane (NP0324895)

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Record Information

Version

2.0

Created at

2022-09-12 05:14:33 UTC

Updated at

2022-09-12 05:14:33 UTC

NP-MRD ID

NP0324895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane

Description

7,8-Dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-1'(9'),2'(6'),7',11'-tetraen-5'-one; ethane belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-1'(9'),2'(6'),7',11'-tetraen-5'-one; ethane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207142D          

 29 32  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7934   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -0.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 23 27  1  0  0  0  0
 20 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.7554   -0.0153   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    0.0605   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176   -1.2591    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -0.0385    0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    0.0860    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -1.0399   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -0.9291   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.3420   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    1.4725   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    1.3509    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    2.4443    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    3.7747    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.6525   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.1392   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7278   -1.3848    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -2.4181   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.1772   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.6418    0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    0.2238    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.4451   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -0.9329   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -0.7885   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -0.1179    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    0.1532    1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.8097    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    0.9753    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.3939    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -0.4230   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.6211   -2.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.7266    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.9654    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.4309   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.4432    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.5083   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.0984   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.0812    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -1.8712    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829   -1.7672   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -2.0149    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.4532   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    3.8442    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    3.9949   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611    4.5027    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.7656    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0969    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -2.3748   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -3.4131    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -1.4592   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -1.1862   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505    1.1520    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.4771    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 27  2  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 28  1  0
 28 29  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10  5  1  0
 17  7  1  0
 20 19  1  0
 28 14  1  0
 23 27  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 26 51  1  0
 25 50  1  0
 22 49  1  0
 21 48  1  0
  9 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
M  END


  Mrv1652309122207142D          

 29 32  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7934   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -0.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 23 27  1  0  0  0  0
 20 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0324895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC.COC1=CC2=C(OC3(CCO2)OC2=C4C=COC4=CC=C2C3=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O7.C2H6/c1-22-14-9-16-17(10-15(14)23-2)26-20(6-8-25-16)19(21)12-3-4-13-11(5-7-24-13)18(12)27-20;1-2/h3-5,7,9-10H,6,8H2,1-2H3;1-2H3

> <INCHI_KEY>
RFZVFBRNSFRZBP-UHFFFAOYSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.411

> <EXACT_MASS>
398.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30111655071838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0^{2,6}]dodecane]-1',6',8',11'-tetraen-5'-one; ethane

> <JCHEM_LOGP>
3.3680519556666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8655020897560664

> <JCHEM_POLAR_SURFACE_AREA>
76.36000000000001

> <JCHEM_REFRACTIVITY>
92.626

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0^{2,6}]dodecane]-1',6',8',11'-tetraen-5'-one; ethane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.770   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.914  -0.681   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.014   0.569   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.482   0.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.582   1.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.050   1.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.417   0.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.317  -1.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.849  -0.990   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.749  -2.239   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.281  -2.085   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.925  -0.275   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.697   0.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.658   2.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.837   3.184   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.346   2.880   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.323   1.349   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.237   0.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.940  -1.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.106  -2.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.567  -2.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.864  -0.961   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.375  -0.567   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.290   0.970   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.726   1.527   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.699   0.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.461  -0.867   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.553  -1.953   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   18   28                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    7                                                       
CONECT   18   14   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   23                                                  
CONECT   28   20   14   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₇

Average Mass

398.4110 Da

Monoisotopic Mass

398.13655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC.COC1=CC2=C(OC3(CCO2)OC2=C4C=COC4=CC=C2C3=O)C=C1OC

InChI Identifier

InChI=1S/C20H16O7.C2H6/c1-22-14-9-16-17(10-15(14)23-2)26-20(6-8-25-16)19(21)12-3-4-13-11(5-7-24-13)18(12)27-20;1-2/h3-5,7,9-10H,6,8H2,1-2H3;1-2H3

InChI Key

RFZVFBRNSFRZBP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Anisole
Ketal
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Saturated hydrocarbon
Hydrocarbon
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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

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

163189834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane (NP0324895)

MOL for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

3D MOL for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

3D SDF for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

3D-SDF for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

PDB for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

3D PDB for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

SMILES for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

INCHI for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

Structure for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)

3D Structure for NP0324895 (7,8-dimethoxy-3,4-dihydro-3',10'-dioxaspiro[1,5-benzodioxepine-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-1',6',8',11'-tetraen-5'-one; ethane)