NP-MRD: Showing NP-Card for 3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one (NP0220113)

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Record Information

Version

2.0

Created at

2022-09-05 21:20:01 UTC

Updated at

2022-09-05 21:20:01 UTC

NP-MRD ID

NP0220113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one

Description

3-{2-[3-(2-{4-Hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]Octane-2,2'-oxane]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-2,5-dihydrofuran-2-one 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. 3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one is found in Tricholoma terreum. Based on a literature review very few articles have been published on 3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]Octane-2,2'-oxane]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223202D          

 37 41  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309052223202D          

 37 41  0  0  0  0            999 V2000
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   -0.2658   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0872    2.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    4.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    5.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    5.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    5.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658    3.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2(C)CCC1(O)OC21CCC(CCC2CCC(=C)C(C(=O)CC3=CCOC3=O)C2(C)C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O7/c1-19-7-9-22(26(2,3)24(19)23(31)17-21-12-16-34-25(21)32)10-8-20-11-13-30(35-18-20)28(6)14-15-29(33,37-30)27(4,5)36-28/h12,20,22,24,33H,1,7-11,13-18H2,2-6H3

> <INCHI_KEY>
RIYGWMAOYLEGET-UHFFFAOYSA-N

> <FORMULA>
C30H44O7

> <MOLECULAR_WEIGHT>
516.675

> <EXACT_MASS>
516.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83380935375817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
5.339923881333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.955305667830658

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.888499572759692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.911834997472807

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
139.57440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      15.295   2.848   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.760   2.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.091   1.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.556   1.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.688   2.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.152   2.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.484   1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.948   0.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.280  -0.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.745  -0.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.877   0.655   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.545   2.042   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.081   2.157   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.209  -0.732   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.673  -0.847   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.005  -2.235   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.887   0.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.333   1.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.010   1.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.678   3.315   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.474   1.812   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.806   0.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.604   1.044   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.496  -0.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.356   3.890   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.874   4.307   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.510   5.422   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.892   4.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.560   5.392   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.096   5.507   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.693   6.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.361   8.052   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.631   9.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.696  10.522   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.083   9.853   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.876   8.327   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.989   7.263   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   19                                             
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25    2   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₇

Average Mass

516.6750 Da

Monoisotopic Mass

516.30870 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)OC2(C)CCC1(O)OC21CCC(CCC2CCC(=C)C(C(=O)CC3=CCOC3=O)C2(C)C)CO1

InChI Identifier

InChI=1S/C30H44O7/c1-19-7-9-22(26(2,3)24(19)23(31)17-21-12-16-34-25(21)32)10-8-20-11-13-30(35-18-20)28(6)14-15-29(33,37-30)27(4,5)36-28/h12,20,22,24,33H,1,7-11,13-18H2,2-6H3

InChI Key

RIYGWMAOYLEGET-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tricholoma terreum	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
Oxane
2-furanone
Para-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
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

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

163047995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one (NP0220113)

MOL for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

3D MOL for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

3D SDF for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

3D-SDF for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

PDB for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

3D PDB for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

SMILES for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

INCHI for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

Structure for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)

3D Structure for NP0220113 (3-{2-[3-(2-{4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxan]-5'-yl}ethyl)-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl}-5h-furan-2-one)