NP-MRD: Showing NP-Card for 3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate (NP0189656)

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Record Information

Version

2.0

Created at

2022-09-04 06:10:37 UTC

Updated at

2022-09-04 06:10:37 UTC

NP-MRD ID

NP0189656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate

Description

3-Oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]Octan-6-yl acetate belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. 3-Oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]Octan-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502412D          

 26 28  0  0  0  0            999 V2000
   -2.0977    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -0.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.1552   -3.6368   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -2.6338    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -1.3075   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -0.3894   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -0.5310    0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3172   -0.9485    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.5651   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.8894   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.2391    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.8529    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    2.1748    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    0.8610    2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.8457    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.9312   -1.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0096   -0.8873   -0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -0.1647    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.1103    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    1.9115    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.4083   -0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.5091   -1.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8453    0.4969   -2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0490   -1.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2883    1.1774   -0.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    1.5071   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    2.7250   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.7326   -1.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -3.5566   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -4.5886    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.8852    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.6260   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.0241    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -1.8057    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.1074    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.0920   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -2.3477    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.6422   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.1495   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    0.1377   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -1.0112    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    2.9737    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    2.2423    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228    2.2996   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745    1.2577    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -0.1603    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    1.5422    3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    1.3914   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.4295    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5562   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.8566   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.7797    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    0.0541    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.7109   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -0.5140   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728    3.1627   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    2.4883    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    3.5228   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14  3  1  0
  3  2  1  0
  2  1  2  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 15 22  1  0
 13  5  1  0
 14 20  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 22 53  1  6
 20 52  1  6
 16 50  1  0
 16 51  1  0
 15 49  1  1
 14 48  1  6
  2 29  1  0
  1 27  1  0
  1 28  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
M  END


  Mrv1533004171502412D          

 26 28  0  0  0  0            999 V2000
   -2.0977    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -0.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0189656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1OC2OC(=O)CC1C2C(C=C)=CC1(C)CCCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-6-14(11-21(5)9-7-8-20(3,4)12-21)17-15-10-16(23)25-19(17)26-18(15)24-13(2)22/h6,11,15,17-19H,1,7-10,12H2,2-5H3

> <INCHI_KEY>
GXSYTMVMFKTOPV-UHFFFAOYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51301547270967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.9329054536666668

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.523303419543773

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
97.48749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-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      -3.916   1.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.637   0.891   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.950  -0.673   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.189   1.594   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.293   0.918   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.302  -0.622   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.511  -1.576   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.011  -1.224   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.104   0.121   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.612   0.430   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.995   1.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.491   1.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.934   0.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.538   0.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.484  -0.834   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.022  -0.369   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.992   1.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.117  -1.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.496  -2.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.779  -1.742   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.685  -0.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.215  -0.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.121   1.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.306   0.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.512   2.345   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.094   4.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   16                                                       
CONECT   25   14   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-8-[1-(1,3,3-Trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetic acid	Generator

Chemical Formula

C₂₁H₃₀O₅

Average Mass

362.4660 Da

Monoisotopic Mass

362.20932 Da

IUPAC Name

3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate

Traditional Name

3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1OC2OC(=O)CC1C2C(C=C)=CC1(C)CCCC(C)(C)C1

InChI Identifier

InChI=1S/C21H30O5/c1-6-14(11-21(5)9-7-8-20(3,4)12-21)17-15-10-16(23)25-19(17)26-18(15)24-13(2)22/h6,11,15,17-19H,1,7-10,12H2,2-5H3

InChI Key

GXSYTMVMFKTOPV-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 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

1,3-dioxepane
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.08	ALOGPS
logP	3.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.49 m³·mol⁻¹	ChemAxon
Polarizability	39.51 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

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

73657060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate (NP0189656)

MOL for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

3D MOL for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

3D SDF for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

3D-SDF for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

PDB for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

3D PDB for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

SMILES for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

INCHI for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

Structure for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)

3D Structure for NP0189656 (3-oxo-8-[1-(1,3,3-trimethylcyclohexyl)buta-1,3-dien-2-yl]-2,7-dioxabicyclo[3.2.1]octan-6-yl acetate)