NP-MRD: Showing NP-Card for beta-isocyclolavandulyl acetate (NP0031389)

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Record Information

Version

2.0

Created at

2021-06-19 22:28:59 UTC

Updated at

2021-06-29 23:59:56 UTC

NP-MRD ID

NP0031389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-isocyclolavandulyl acetate

Provided By

JEOL Database JEOL Logo

Description

Beta-Isocyclolavandulyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). beta-isocyclolavandulyl acetate is found in Peucedanum paniculatum L. beta-isocyclolavandulyl acetate was first documented in 2005 (PMID: 16099484). Based on a literature review very few articles have been published on beta-Isocyclolavandulyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100283D          

 34 34  0  0  0  0            999 V2000
   -3.0998    3.8189   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0863   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    3.3771   -3.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.0645   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.3058   -1.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.2385   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.0641   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.1980    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8023    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6911    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.8895    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.4627    1.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3152    0.6860    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6520    1.8484    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    4.2392   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    4.6380   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.1402   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.8573   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.9562   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.3530   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.0103   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.5880    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.9781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.3687    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -2.6595    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -3.0037    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -3.8620    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.6419    3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.6086    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -0.1626    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.0423    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    1.5979    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.7531    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  8  7  1  0  0  0  0
  9 11  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 20  1  0  0  0  0
 13 31  1  1  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.0998    3.8189   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0863   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    3.3771   -3.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.0645   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.3058   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.2385   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.0641   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.1980    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8023    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6911    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.8895    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.4627    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.6860    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6520    1.8484    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    4.2392   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    4.6380   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.1402   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.8573   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.9562   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.3530   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.0103   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.5880    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.9781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.3687    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -2.6595    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -3.0037    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -3.8620    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.6419    3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.6086    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -0.1626    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.0423    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    1.5979    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.7531    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0
  6  5  1  0
 12 13  1  0
  5  4  1  0
  9  8  1  0
  9 10  1  6
  8  7  1  0
  9 11  1  0
 13  6  1  0
  7  6  2  0
  4  2  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 12 29  1  0
 12 30  1  0
  8 21  1  0
  8 22  1  0
  7 20  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 14 34  1  0
  5 18  1  0
  5 19  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
M  END


  Mrv1652306202100283D          

 34 34  0  0  0  0            999 V2000
   -3.0998    3.8189   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0863   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    3.3771   -3.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.0645   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.3058   -1.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    0.2385   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.0641   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.1980    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8023    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6911    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.8895    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.4627    1.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3152    0.6860    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6520    1.8484    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    4.2392   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    4.6380   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.1402   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.8573   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.9562   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.3530   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.0103   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.5880    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.9781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.3687    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -2.6595    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -3.0037    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -3.8620    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.6419    3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.6086    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -0.1626    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.0423    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    1.5979    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.7531    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  8  7  1  0  0  0  0
  9 11  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 20  1  0  0  0  0
 13 31  1  1  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031389

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5,9H,6-8H2,1-4H3/t9-/m1/s1

> <INCHI_KEY>
QHJKSPVTMXZZCA-SECBINFHSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.23775770147725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(6R)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl acetate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
2.5832911713333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005032051269994

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.503099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(6R)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.0998    3.8189   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0863   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    3.3771   -3.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.0645   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.3058   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.2385   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.0641   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.1980    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8023    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6911    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.8895    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.4627    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.6860    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6520    1.8484    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    4.2392   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    4.6380   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.1402   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.8573   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.9562   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.3530   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.0103   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.5880    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.9781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.3687    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -2.6595    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -3.0037    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -3.8620    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.6419    3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.6086    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -0.1626    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.0423    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    1.5979    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.7531    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0
  6  5  1  0
 12 13  1  0
  5  4  1  0
  9  8  1  0
  9 10  1  6
  8  7  1  0
  9 11  1  0
 13  6  1  0
  7  6  2  0
  4  2  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 12 29  1  0
 12 30  1  0
  8 21  1  0
  8 22  1  0
  7 20  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 14 34  1  0
  5 18  1  0
  5 19  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.100   3.819  -1.888  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.842   3.086  -2.242  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.114   3.377  -3.181  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.639   2.064  -1.370  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.455   1.306  -1.634  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.330   0.239  -0.570  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.269  -1.064  -0.911  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.220  -2.198   0.072  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.647  -1.802   1.503  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.182  -1.691   1.601  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.184  -2.890   2.489  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.026  -0.463   1.865  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.315   0.686   0.888  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.652   1.848   1.148  0.00  0.00           C+0
HETATM   15  H   UNK     0      -3.013   4.239  -0.883  0.00  0.00           H+0
HETATM   16  H   UNK     0      -3.254   4.638  -2.596  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.954   3.140  -1.949  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.535   0.857  -2.632  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.427   1.956  -1.617  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.270  -1.353  -1.960  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.861  -3.010  -0.292  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.807  -2.588   0.073  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.598  -0.978   0.882  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.488  -1.369   2.602  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.657  -2.660   1.406  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.906  -3.004   2.473  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.624  -3.862   2.240  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.476  -2.642   3.516  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.116  -0.609   1.884  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.257  -0.163   2.883  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.325   1.042   1.130  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.671   1.598   0.834  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.679   2.100   2.214  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.345   2.753   0.614  0.00  0.00           H+0
CONECT    1    2   15   16   17                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   18   19                                             
CONECT    6    5   13    7                                                  
CONECT    7    8    6   20                                                  
CONECT    8    9    7   21   22                                             
CONECT    9   12    8   10   11                                             
CONECT   10    9   23   24   25                                             
CONECT   11    9   26   27   28                                             
CONECT   12    9   13   29   30                                             
CONECT   13   12    6   14   31                                             
CONECT   14   13   32   33   34                                             
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

RDKit          3D

34 34  0  0  0  0  0  0  0  0999 V2000
   -3.0998    3.8189   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.0863   -2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    3.3771   -3.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.0645   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.3058   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.2385   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.0641   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.1980    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8023    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822   -1.6911    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.8895    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.4627    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.6860    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6520    1.8484    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    4.2392   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    4.6380   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.1402   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.8573   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.9562   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.3530   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -3.0103   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.5880    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.9781    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -1.3687    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -2.6595    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -3.0037    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -3.8620    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.6419    3.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.6086    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -0.1626    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.0423    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    1.5979    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.0997    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.7531    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0
  6  5  1  0
 12 13  1  0
  5  4  1  0
  9  8  1  0
  9 10  1  6
  8  7  1  0
  9 11  1  0
 13  6  1  0
  7  6  2  0
  4  2  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 12 29  1  0
 12 30  1  0
  8 21  1  0
  8 22  1  0
  7 20  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 14 34  1  0
  5 18  1  0
  5 19  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
M  END

View in JSmol

Synonyms

Value	Source
b-Isocyclolavandulyl acetate	Generator
b-Isocyclolavandulyl acetic acid	Generator
beta-Isocyclolavandulyl acetic acid	Generator
Β-isocyclolavandulyl acetate	Generator
Β-isocyclolavandulyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Mass

196.2900 Da

Monoisotopic Mass

196.14633 Da

IUPAC Name

[(6R)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl acetate

Traditional Name

[(6R)-4,4,6-trimethylcyclohex-1-en-1-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5,9H,6-8H2,1-4H3/t9-/m1/s1

InChI Key

QHJKSPVTMXZZCA-SECBINFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Peucedanum paniculatum L.	JEOL database	Vellutini, M., et al, Phytochemistry 66, 1956 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.99	ALOGPS
logP	2.58	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.5 m³·mol⁻¹	ChemAxon
Polarizability	23.24 Å³	ChemAxon
Number of Rings	1	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

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

91750007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vellutini M, Baldovini N, de Rocca Serra D, Tomi F, Casanova J: Beta-cyclolavandulyl and beta-isocyclolavandulyl esters from Peucedanum paniculatum L., an endemic species to Corsica. Phytochemistry. 2005 Aug;66(16):1956-62. doi: 10.1016/j.phytochem.2005.07.001. [PubMed:16099484 ]
Vellutini, M., et al. (2005). Vellutini, M., et al, Phytochemistry 66, 1956 (2005) . Phytochem..

Showing NP-Card for beta-isocyclolavandulyl acetate (NP0031389)

MOL for NP0031389 (beta-isocyclolavandulyl acetate)

3D MOL for NP0031389 (beta-isocyclolavandulyl acetate)

3D SDF for NP0031389 (beta-isocyclolavandulyl acetate)

3D-SDF for NP0031389 (beta-isocyclolavandulyl acetate)

PDB for NP0031389 (beta-isocyclolavandulyl acetate)

3D PDB for NP0031389 (beta-isocyclolavandulyl acetate)

SMILES for NP0031389 (beta-isocyclolavandulyl acetate)

INCHI for NP0031389 (beta-isocyclolavandulyl acetate)

Structure for NP0031389 (beta-isocyclolavandulyl acetate)

3D Structure for NP0031389 (beta-isocyclolavandulyl acetate)