NP-MRD: Showing NP-Card for (1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione (NP0288131)

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Record Information

Version

2.0

Created at

2022-09-09 17:42:51 UTC

Updated at

2022-09-09 17:42:51 UTC

NP-MRD ID

NP0288131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione

Description

(1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione is found in Acorus calamus.

Structure

MOL 3D MOL SDF PDB SMILES InChI

10823609
  Mrv1652307301920052D          

 39 40  0  0  1  0            999 V2000
    6.0622    0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.3066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6100    0.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6100   -0.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3946   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -1.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -2.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -1.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    2.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    0.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.7151    2.2448    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.2060    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    1.4895   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.4737   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -0.5177   -0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6688   -0.9315    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.1532    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.6505    2.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.7644   -1.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1522   -2.7340   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -2.4373   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.5149   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -1.7985    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.1965   -0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9844    0.9071    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.9665    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    2.2804   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    2.2552    2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    3.2355    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    2.0295    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    2.5253   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.9341   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -0.0621   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -2.0066    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -0.9312    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.4432   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.3082   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -3.5788   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -3.2690   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -2.5138   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -3.4576   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -0.0921   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    0.7368    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.7591    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.2822    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    0.0442    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    2.2589   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    2.8296   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    2.9025   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  2  7  1  0
  7  8  2  0
  7  6  1  0
  5  6  1  1
  5  4  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  2  1  1  0
  4  3  1  0
 14  5  1  0
  3 21  1  0
  6 24  1  0
  6 25  1  0
  4 22  1  0
  4 23  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  6
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

10823609
  Mrv1652307301920052D          

 39 40  0  0  1  0            999 V2000
    6.0622    0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.3066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6100    0.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6100   -0.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3946   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -1.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -2.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -1.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    2.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    0.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=O)C([H])([H])[C@@]2(C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3/t11-,14+,15-/m0/s1

> <INCHI_KEY>
SXHQJMKFQDMBIW-GLQYFDAESA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.998575671552434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5S)-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-ene-2,7-dione

> <JCHEM_LOGP>
3.276421297999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.93876259856095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.655164488543542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
69.0354

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 10823609                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  O   UNK     0      11.316   1.103   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.620  -3.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.700  -0.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.605   0.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.605  -1.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.070  -1.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930  -1.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   0.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.070   0.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.130   2.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.130  -3.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.390  -1.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390   0.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.160   3.283   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.623   2.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620  -0.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -0.572   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       9.281   1.349   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.281  -2.493   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.269  -2.276   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.020  -1.242   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.764  -2.846   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       7.827  -2.233   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.827   1.088   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.764   1.702   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.491   1.429   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.221  -2.988   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.834  -4.191   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.038  -3.578   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.913   1.588   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.869   2.644   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.799   3.992   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.450   3.922   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.822   3.393   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.689   2.657   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.425   1.525   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.080   0.383   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.125  -0.572   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.080  -1.527   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3    4    5    7    8                                             
CONECT    4    3    9   10   18                                             
CONECT    5    3    6   11   19                                             
CONECT    6    5    9   20   21                                             
CONECT    7    3   12   22   23                                             
CONECT    8    3   13   24   25                                             
CONECT    9    1    4    6                                                  
CONECT   10    4   14   15   26                                             
CONECT   11    5   27   28   29                                             
CONECT   12    2    7   16                                                  
CONECT   13    8   16   30                                                  
CONECT   14   10   31   32   33                                             
CONECT   15   10   34   35   36                                             
CONECT   16   12   13   17                                                  
CONECT   17   16   37   38   39                                             
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₂

Average Mass

234.3390 Da

Monoisotopic Mass

234.16198 Da

IUPAC Name

(1S,4S,5S)-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-ene-2,7-dione

Traditional Name

(1S,4S,5S)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(=O)C([H])([H])[C@@]2(C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3/t11-,14+,15-/m0/s1

InChI Key

SXHQJMKFQDMBIW-GLQYFDAESA-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
Acorus calamus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.28	ChemAxon
pKa (Strongest Acidic)	19.94	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.04 m³·mol⁻¹	ChemAxon
Polarizability	27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003413

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

10823609

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione (NP0288131)

MOL for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

3D MOL for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

3D SDF for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

3D-SDF for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

PDB for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

3D PDB for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

SMILES for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

INCHI for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

Structure for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)

3D Structure for NP0288131 ((1s,4s,5s)-1-isopropyl-4,8-dimethylspiro[4.5]dec-8-ene-2,7-dione)