NP-MRD: Showing NP-Card for 5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate (NP0223076)

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Record Information

Version

2.0

Created at

2022-09-06 01:04:23 UTC

Updated at

2022-09-06 01:04:24 UTC

NP-MRD ID

NP0223076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate

Description

5-Hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]Oxatricyclo[6.3.1.0⁴,¹²]Dodecane]-6''-yl acetate belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate is found in Leonurus cardiaca. Based on a literature review very few articles have been published on 5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]Oxatricyclo[6.3.1.0⁴,¹²]Dodecane]-6''-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203042D          

 30 34  0  0  0  0            999 V2000
    3.5810   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    0.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  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
 24 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
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 21 30  1  0  0  0  0
M  END


  Mrv1652309062203042D          

 30 34  0  0  0  0            999 V2000
    3.5810   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    0.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  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
 24 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
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1(C)C(=O)C2OC(=O)C3(C)CCCC(C)(C23)C11CCC2(CCC(O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O8/c1-12(23)28-20(4)16(25)14-15-18(2,17(26)27-14)7-5-8-19(15,3)22(20)11-10-21(30-22)9-6-13(24)29-21/h13-15,24H,5-11H2,1-4H3

> <INCHI_KEY>
VOCQGZSCIFRADC-UHFFFAOYSA-N

> <FORMULA>
C22H30O8

> <MOLECULAR_WEIGHT>
422.474

> <EXACT_MASS>
422.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42485500620778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0^{4,12}]dodecane]-6''-yl acetate

> <JCHEM_LOGP>
2.363009325666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.126737015580026

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.386358928171777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9384547093843603

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000003

> <JCHEM_REFRACTIVITY>
101.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0^{4,12}]dodecane]-6''-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.684  -4.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.384  -2.565   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.542  -1.550   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.926  -2.069   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.626  -0.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.166  -0.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191  -1.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.956  -2.639   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.990  -0.152   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.470  -0.400   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.235   0.970   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.757   1.204   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.850   2.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.590   2.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.763   3.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.051   4.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.426   3.751   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.660   1.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.705   3.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.225   1.370   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.861   0.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.253   2.452   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.791   2.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.349   1.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.541   2.078   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.836   1.245   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.444  -0.245   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.418  -1.437   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.906  -0.332   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.156   0.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   21                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18    9   13                                                  
CONECT   21   18    5   22   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   24                                                       
CONECT   30   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0,]dodecane]-6''-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₀O₈

Average Mass

422.4740 Da

Monoisotopic Mass

422.19407 Da

IUPAC Name

5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0^{4,12}]dodecane]-6''-yl acetate

Traditional Name

5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0^{4,12}]dodecane]-6''-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1(C)C(=O)C2OC(=O)C3(C)CCCC(C)(C23)C11CCC2(CCC(O)O2)O1

InChI Identifier

InChI=1S/C22H30O8/c1-12(23)28-20(4)16(25)14-15-18(2,17(26)27-14)7-5-8-19(15,3)22(20)11-10-21(30-22)9-6-13(24)29-21/h13-15,24H,5-11H2,1-4H3

InChI Key

VOCQGZSCIFRADC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leonurus cardiaca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	2.36	ChemAxon
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.42 m³·mol⁻¹	ChemAxon
Polarizability	42.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163192599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate (NP0223076)

MOL for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

3D MOL for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

3D SDF for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

3D-SDF for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

PDB for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

3D PDB for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

SMILES for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

INCHI for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

Structure for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)

3D Structure for NP0223076 (5-hydroxy-1'',6'',8''-trimethyl-2'',5''-dioxodispiro[bis(oxolane)-2,2':5',7''-[3]oxatricyclo[6.3.1.0⁴,¹²]dodecan]-6''-yl acetate)