NP-MRD: Showing NP-Card for 2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate (NP0157221)

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Record Information

Version

2.0

Created at

2022-09-02 14:33:06 UTC

Updated at

2022-09-02 14:33:07 UTC

NP-MRD ID

NP0157221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate

Description

2-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241518042D          

 43 46  0  0  0  0            999 V2000
   -3.9004    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7570    2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241518042D          

 43 46  0  0  0  0            999 V2000
   -3.9004    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1438    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    2.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    2.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    3.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    4.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    5.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -0.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC(CC1(C)C(C)CC(OC(C)=O)C2(COC(C)=O)C1C(CCC21CO1)OC(=O)C(C)C)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O11/c1-17(2)28(36)42-23-9-10-31(15-40-31)32(16-39-20(6)33)25(41-21(7)34)11-19(5)30(8,27(23)32)13-24(43-29(37)18(3)4)22-12-26(35)38-14-22/h12,17-19,23-25,27H,9-11,13-16H2,1-8H3

> <INCHI_KEY>
ANLWCQMYWXHLJK-UHFFFAOYSA-N

> <FORMULA>
C32H46O11

> <MOLECULAR_WEIGHT>
606.709

> <EXACT_MASS>
606.304012301

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0139062503112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.5221920116666636

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.593879031097253

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20444517518694

> <JCHEM_POLAR_SURFACE_AREA>
144.03

> <JCHEM_REFRACTIVITY>
151.47190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2H-furan-3-yl)ethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -7.281   3.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.947   4.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.947   5.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.613   3.336   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.613   1.796   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.280   4.106   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.946   3.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.612   4.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.721   3.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.269   2.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.711   2.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.185   0.709   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.228   2.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.755   3.871   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.271   4.138   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.261   2.959   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.778   3.226   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.734   1.512   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.765   5.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.149   4.376   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.426   5.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.810   4.562   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.086   5.423   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.116   3.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.248   4.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.258   5.963   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.785   7.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.302   7.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.291   6.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.471   7.488   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.739   5.971   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.258   5.696   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.248   6.875   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.765   6.608   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.722   8.322   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.711   9.502   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.205   8.590   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.946   1.796   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.700   0.891   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.176  -0.574   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.271  -1.819   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.716  -0.574   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.192   0.891   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   25                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   25   29                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19    9   26                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   19   30   31                                             
CONECT   30   29   31                                                       
CONECT   31   30   29                                                       
CONECT   32   26   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    7   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₂H₄₆O₁₁

Average Mass

606.7090 Da

Monoisotopic Mass

606.30401 Da

IUPAC Name

2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylpropanoate

Traditional Name

2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2H-furan-3-yl)ethyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC(CC1(C)C(C)CC(OC(C)=O)C2(COC(C)=O)C1C(CCC21CO1)OC(=O)C(C)C)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C32H46O11/c1-17(2)28(36)42-23-9-10-31(15-40-31)32(16-39-20(6)33)25(41-21(7)34)11-19(5)30(8,27(23)32)13-24(43-29(37)18(3)4)22-12-26(35)38-14-22/h12,17-19,23-25,27H,9-11,13-16H2,1-8H3

InChI Key

ANLWCQMYWXHLJK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	2.96	ALOGPS
logP	3.52	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	151.47 m³·mol⁻¹	ChemAxon
Polarizability	64.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate (NP0157221)

MOL for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

3D MOL for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

3D SDF for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

3D-SDF for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

PDB for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

3D PDB for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

SMILES for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

INCHI for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

Structure for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)

3D Structure for NP0157221 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylpropanoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylpropanoate)