NP-MRD: Showing NP-Card for 4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde (NP0243362)

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Record Information

Version

2.0

Created at

2022-09-07 03:53:42 UTC

Updated at

2022-09-07 03:53:42 UTC

NP-MRD ID

NP0243362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde

Description

4-(2-{5,5,8A-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethenyl)benzaldehyde belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-(2-{5,5,8A-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethenyl)benzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191519552D          

 43 49  0  0  0  0            999 V2000
   -4.4457   -8.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -7.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -7.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -6.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -6.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -6.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -2.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -7.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -7.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -8.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -7.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -7.3451    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
  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
  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  2  0  0  0  0
 13 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
  7 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END


  Mrv1533004191519552D          

 43 49  0  0  0  0            999 V2000
   -4.4457   -8.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -7.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -7.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -6.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -6.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -6.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -2.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -2.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -7.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -7.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -8.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -7.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -7.3451    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
  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
  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 19 37  2  0  0  0  0
 13 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
  7 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C(CC(O)C3=CC=C(C=O)C(C=CC4C5(CO5)CCC5C(C)(C)CCCC45C)=C3)C3(CO3)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O4/c1-34(2)15-7-17-36(5)30(34)13-19-38(24-42-38)32(36)12-11-26-21-27(9-10-28(26)23-40)29(41)22-33-37(6)18-8-16-35(3,4)31(37)14-20-39(33)25-43-39/h9-12,21,23,29-33,41H,7-8,13-20,22,24-25H2,1-6H3

> <INCHI_KEY>
MFOPZWXZVDLCLG-UHFFFAOYSA-N

> <FORMULA>
C39H56O4

> <MOLECULAR_WEIGHT>
588.873

> <EXACT_MASS>
588.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.30138229041413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethenyl)benzaldehyde

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
8.130305449666666

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.366989771831896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075678673800728

> <JCHEM_POLAR_SURFACE_AREA>
62.36

> <JCHEM_REFRACTIVITY>
174.58149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethenyl)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -8.299 -15.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.048 -14.582   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.380 -15.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.151 -13.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.771 -12.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.288 -11.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.186 -12.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.806 -11.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.704 -12.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.324 -10.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.841 -10.346   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.739 -11.421   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.461  -8.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.564  -7.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.184  -6.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.701  -5.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.322  -4.376   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.161  -3.959   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.401  -6.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.883  -6.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.263  -5.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.746  -4.617   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.126  -3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.643  -3.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.023  -2.050   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.403  -0.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.886  -0.140   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.988  -1.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.855   0.057   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.392  -1.849   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.608  -2.708   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.711  -3.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.331  -5.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.848  -5.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.265  -7.175   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.773  -6.795   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.021  -8.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.601 -13.331   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.981 -14.823   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.463 -15.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.566 -14.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.526 -12.228   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.109 -13.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   41                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   41                                             
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   23   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   22   35   36                                             
CONECT   35   34   36                                                       
CONECT   36   35   34                                                       
CONECT   37   19   13                                                       
CONECT   38    9   39   42   43                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    2    7                                                  
CONECT   42   38   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₆O₄

Average Mass

588.8730 Da

Monoisotopic Mass

588.41786 Da

IUPAC Name

4-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethenyl)benzaldehyde

Traditional Name

4-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethenyl)benzaldehyde

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C(CC(O)C3=CC=C(C=O)C(C=CC4C5(CO5)CCC5C(C)(C)CCCC45C)=C3)C3(CO3)CCC12

InChI Identifier

InChI=1S/C39H56O4/c1-34(2)15-7-17-36(5)30(34)13-19-38(24-42-38)32(36)12-11-26-21-27(9-10-28(26)23-40)29(41)22-33-37(6)18-8-16-35(3,4)31(37)14-20-39(33)25-43-39/h9-12,21,23,29-33,41H,7-8,13-20,22,24-25H2,1-6H3

InChI Key

MFOPZWXZVDLCLG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzaldehyde
Benzoyl
Styrene
Aryl-aldehyde
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Aromatic alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Aldehyde
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	6.1	ALOGPS
logP	8.13	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.58 m³·mol⁻¹	ChemAxon
Polarizability	70.3 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

73799604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde (NP0243362)

MOL for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

3D MOL for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

3D SDF for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

3D-SDF for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

PDB for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

3D PDB for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

SMILES for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

INCHI for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

Structure for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)

3D Structure for NP0243362 (4-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}-1-hydroxyethyl)-2-(2-{5,5,8a-trimethyl-hexahydro-1h-spiro[naphthalene-2,2'-oxiran]-1-yl}ethenyl)benzaldehyde)