NP-MRD: Showing NP-Card for 14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate (NP0331024)

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Record Information

Version

2.0

Created at

2022-09-12 16:57:22 UTC

Updated at

2022-09-12 16:57:22 UTC

NP-MRD ID

NP0331024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate

Description

14,14,18-Trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]Nonadeca-3(7),5-dien-12-yl acetate belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate is found in Caesalpinia minax. 14,14,18-Trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]Nonadeca-3(7),5-dien-12-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500282D          

 29 32  0  0  0  0            999 V2000
    2.1687    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.1486    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.2501    4.2550   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.8463   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.4322   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.9374   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.5614   -0.5582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7327   -0.3388    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.1250    1.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.4903    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.8309   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -1.2311    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -2.6891    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -3.0795    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -2.5906    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -2.6735    2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -2.0387    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9211   -2.5523   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -0.5494    0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2568   -0.3128    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    1.0914    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    1.6405    0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    2.9018    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    3.2627    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    2.0858    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.7544    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8911    2.3574   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    3.5700   -1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.3444   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    0.2243   -1.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3647    0.2839   -0.4007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5526    4.9249   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    4.3950    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    4.6179   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.4925   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.9563   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -1.4630   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -1.5374   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -2.2010    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -0.6922    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -0.6200    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -2.3803    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -3.5302    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -2.6841   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -4.1980    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.4932    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -1.7511   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -3.1653   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -3.2368   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.2560    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.9024    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -0.7399    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    3.6184    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    4.2039    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    1.9473    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.6857   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    0.2461   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 23 24  1  0
 24 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 28  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 29 17  1  0
 20 19  1  0
 25 24  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 15 44  1  1
 17 48  1  1
 18 49  1  0
 18 50  1  0
 22 52  1  0
 21 51  1  0
 24 53  1  1
 29 55  1  6
 28 54  1  6
  5 33  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
M  END


  Mrv1533004171500282D          

 29 32  0  0  0  0            999 V2000
    2.1687    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.1486    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CC3=C(C=CO3)C3C2C(OC3=O)C(OC(C)=O)C(=O)C(C)(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-10-13-9-15-12(6-8-27-15)17-16(13)18(29-21(17)26)19(28-11(2)23)20(25)22(3,4)7-5-14(10)24/h6,8,10,13,16-19H,5,7,9H2,1-4H3

> <INCHI_KEY>
VEFFCERDQGCCMJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.443

> <EXACT_MASS>
402.167853177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20199999695116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.8514401446666673

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.3501426257073

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.199044233342182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9047426124134588

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
100.59479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.048   3.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.142   2.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.521   1.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.887   2.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.185   1.623   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.669   2.035   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.519   0.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.561  -0.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.118   0.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.752  -0.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.615   0.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.331  -0.648   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.830  -2.212   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.367  -2.118   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.347  -3.306   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.952   0.039   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.567  -1.452   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.665  -2.531   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.204  -2.598   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.280  -4.022   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.668  -0.811   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.762  -2.348   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.290  -0.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.147  -1.601   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.240   0.050   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.196   1.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.480   2.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.858   1.576   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.031   0.277   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    2   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
14,14,18-Trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0,.0,]nonadeca-3(7),5-dien-12-yl acetic acid	Generator
14,14,18-Trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₆O₇

Average Mass

402.4430 Da

Monoisotopic Mass

402.16785 Da

IUPAC Name

14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate

Traditional Name

14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C2CC3=C(C=CO3)C3C2C(OC3=O)C(OC(C)=O)C(=O)C(C)(C)CCC1=O

InChI Identifier

InChI=1S/C22H26O7/c1-10-13-9-15-12(6-8-27-15)17-16(13)18(29-21(17)26)19(28-11(2)23)20(25)22(3,4)7-5-14(10)24/h6,8,10,13,16-19H,5,7,9H2,1-4H3

InChI Key

VEFFCERDQGCCMJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caesalpinia minax	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Furan
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.57	ALOGPS
logP	2.85	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	99.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.59 m³·mol⁻¹	ChemAxon
Polarizability	41.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5232861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate (NP0331024)

MOL for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

3D MOL for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

3D SDF for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

3D-SDF for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

PDB for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

3D PDB for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

SMILES for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

INCHI for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

Structure for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)

3D Structure for NP0331024 (14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.0³,⁷.0⁸,¹⁹]nonadeca-3(7),5-dien-12-yl acetate)