NP-MRD: Showing NP-Card for 12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate (NP0194351)

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Record Information

Version

2.0

Created at

2022-09-04 11:59:22 UTC

Updated at

2022-09-04 11:59:22 UTC

NP-MRD ID

NP0194351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate

Description

12-Hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3-dihydro-1H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-11-yl acetate belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on 12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3-dihydro-1H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-11-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213592D          

 38 42  0  0  0  0            999 V2000
   -1.1509    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4128    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    6.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9431    6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    5.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8661    1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6393   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0325   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    1.2431    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
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 27  1  0  0  0  0
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  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042213592D          

 38 42  0  0  0  0            999 V2000
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    2.5282    6.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    6.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    5.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    1.2431    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
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 27  1  0  0  0  0
 13 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC(C)=O)C2C(C)(C)CC3(C)COC(OCC4(C)CC(C)(C)C5=CC=C(C)C(CO)=C45)C1C23O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18-10-11-22-25(21(18)13-33)30(8,14-28(22,4)5)16-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3

> <INCHI_KEY>
UAIOHYWBMRTGKB-UHFFFAOYSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.33409658254328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3-dihydro-1H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate

> <JCHEM_LOGP>
5.0718609783333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.03337879447442

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67606777966892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7931541491767398

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
146.7688

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.148   0.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.902   0.993   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.063   2.524   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.504   0.366   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.750   1.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.589   2.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.835   3.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.674   5.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.242   3.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.971   3.708   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.186   5.233   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.973   6.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.189   7.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.683   7.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.650   7.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.227   9.243   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.798   8.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.505  10.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.504  10.103   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.719  11.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.148  12.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.360  11.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.789  11.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.145   9.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.358   8.781   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.142   7.256   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.717   9.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.217   2.803   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.056   1.272   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.649   0.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.793  -0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.173  -0.819   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.633  -0.819   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.794  -2.351   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.127  -1.140   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.157   0.645   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.403   1.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.737   2.320   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   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   37                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   27                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   19   13                                                  
CONECT   28   10   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33    5   37                                                  
CONECT   37   36    9   30   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
12-Hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3-dihydro-1H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0,]dodecan-11-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3-dihydro-1H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate

Traditional Name

12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2H-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CC(OC(C)=O)C2C(C)(C)CC3(C)COC(OCC4(C)CC(C)(C)C5=CC=C(C)C(CO)=C45)C1C23O

InChI Identifier

InChI=1S/C32H48O6/c1-18-10-11-22-25(21(18)13-33)30(8,14-28(22,4)5)16-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3

InChI Key

UAIOHYWBMRTGKB-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 indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Oxane
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.07	ChemAxon
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.77 m³·mol⁻¹	ChemAxon
Polarizability	60.33 Å³	ChemAxon
Number of Rings	5	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

162822088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate (NP0194351)

MOL for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D MOL for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D SDF for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D-SDF for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

PDB for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D PDB for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

SMILES for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

INCHI for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

Structure for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D Structure for NP0194351 (12-hydroxy-7-{[7-(hydroxymethyl)-1,3,3,6-tetramethyl-2h-inden-1-yl]methoxy}-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)