NP-MRD: Showing NP-Card for methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate (NP0242411)

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Record Information

Version

2.0

Created at

2022-09-07 02:43:33 UTC

Updated at

2022-09-07 02:43:34 UTC

NP-MRD ID

NP0242411

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate

Description

Methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,H,3H,5bH-naphtho[1,8a-b]oxiren--yl]propanoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,H,3H,5bH-naphtho[1,8a-b]oxiren--yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523402D          

 25 27  0  0  0  0            999 V2000
   -1.4929   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347   -3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.6002    0.0000 C   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  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.5826    1.7420    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.9924    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.6067    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.1362   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    3.4068   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    2.2542   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    3.1221   -2.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.2352   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.4114   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.6658   -0.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5402   -0.9460   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.1340   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.1921    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.7062    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -0.0858    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.0479    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159    2.6417    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.8854   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6389   -3.1370   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -4.1298   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -3.2981   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -2.0682   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.9237    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2241   -0.3229    1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.3373    0.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8990    2.6977    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    1.2804    3.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.0306    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    3.3574   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    3.1944    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    4.2121   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.2301   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -0.2658   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -0.7228   -2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.9769   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.8691   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.8154   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.6589    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    1.0117    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    3.6840    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.1467    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    2.7181    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.7599    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -4.0848   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -5.0569   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -2.9115    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -4.4202   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -2.9889   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -2.0422   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -3.0055    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -0.9579    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  1  0
 10 12  1  1
 10 11  1  0
 10 18  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25  3  1  0
  3  2  1  0
  2  1  2  3
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
 18 19  1  0
 19 21  1  0
 19 20  2  3
  9 10  1  0
 25 23  1  0
  9 25  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 18 43  1  1
 22 49  1  0
 22 50  1  0
 23 51  1  1
  2 28  1  0
  1 26  1  0
  1 27  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 20 44  1  0
 20 45  1  0
M  END


  Mrv1533004231523402D          

 25 27  0  0  0  0            999 V2000
   -1.4929   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347   -3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.6002    0.0000 C   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  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1(C)C(CC2OC22C(C=C)=C(C)C(=O)C=C12)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O4/c1-7-14-13(4)16(22)11-17-20(5,9-8-19(23)24-6)15(12(2)3)10-18-21(14,17)25-18/h7,11,15,18H,1-2,8-10H2,3-6H3

> <INCHI_KEY>
OLVDZXLYEJAWNY-UHFFFAOYSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.843543449724564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,H,3H,5bH-naphtho[1,8a-b]oxiren--yl]propanoate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.275350023333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.292504215387804

> <JCHEM_POLAR_SURFACE_AREA>
55.9

> <JCHEM_REFRACTIVITY>
97.31

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,5bH-naphtho[1,8a-b]oxiren--yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.787  -4.577   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.453  -5.347   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.119  -4.577   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.119  -3.037   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.214  -5.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.548  -4.577   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.882  -5.347   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.892  -6.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.408  -3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.925  -3.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.915  -4.812   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.905  -5.991   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.388  -6.259   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.378  -7.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.851  -8.886   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.841 -10.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.153   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.808 -10.600   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.345  -7.973   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.872  -6.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.895  -7.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.885  -8.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.418  -2.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.945  -1.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.902  -2.987   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   20                                             
CONECT    8    7                                                            
CONECT    9    7   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11   14   20                                             
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    7   13                                                  
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,H,3H,5BH-naphtho[1,8a-b]oxiren--yl]propanoic acid	Generator

Chemical Formula

C₂₁H₂₆O₄

Average Mass

342.4350 Da

Monoisotopic Mass

342.18311 Da

IUPAC Name

methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,H,3H,5bH-naphtho[1,8a-b]oxiren--yl]propanoate

Traditional Name

methyl 3-[5-ethenyl-4-dimethyl-3-oxo--(prop-1-en-2-yl)-H,H,5bH-naphtho[1,8a-b]oxiren--yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1(C)C(CC2OC22C(C=C)=C(C)C(=O)C=C12)C(C)=C

InChI Identifier

InChI=1S/C21H26O4/c1-7-14-13(4)16(22)11-17-20(5,9-8-19(23)24-6)15(12(2)3)10-18-21(14,17)25-18/h7,11,15,18H,1-2,8-10H2,3-6H3

InChI Key

OLVDZXLYEJAWNY-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Fatty acyl
Methyl ester
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen 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	3.57	ALOGPS
logP	3.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.31 m³·mol⁻¹	ChemAxon
Polarizability	37.84 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	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate (NP0242411)

MOL for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

3D MOL for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

3D SDF for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

3D-SDF for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

PDB for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

3D PDB for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

SMILES for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

INCHI for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

Structure for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)

3D Structure for NP0242411 (methyl 3-[8-ethenyl-4,7-dimethyl-6-oxo-3-(prop-1-en-2-yl)-1ah,2h,3h-naphtho[1,8a-b]oxiren-4-yl]propanoate)