NP-MRD: Showing NP-Card for trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate (NP0164091)

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Record Information

Version

2.0

Created at

2022-09-02 22:54:27 UTC

Updated at

2022-09-02 22:54:27 UTC

NP-MRD ID

NP0164091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate

Description

Trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate belongs to the class of organic compounds known as trimethylsilyl esters. These are organoheterosilanes, bearing a silicon atom that is linked to three methyl groups and is O-esterified. trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate is found in Chroomonas salina. Based on a literature review very few articles have been published on trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
    2.2248    1.7446    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.7422    0.9364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7098   -0.1188    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.0792    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.5876   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.3209   -0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5484   -0.4907    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -1.5681   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.4011    0.4747 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.7430   -2.3701    2.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -1.5861    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -4.1751   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    0.7898   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    2.4863   -1.4851 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.2029    3.2510   -2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    3.0366   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    3.2281    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -0.1136    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.3549    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    0.4354    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -0.5289   -0.3229 Si  0  0  0  0  0  4  0  0  0  0  0  0
    7.0496    0.3986    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -2.1999    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.7389   -2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    2.5742    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.0555    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    1.1981    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    1.2782    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.6245    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    0.5340    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.0590   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.4597   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.1895    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.2081    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.8880    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -2.7712    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788   -3.0872    2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -1.3518    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -0.5658    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -2.1956    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792   -1.4422   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -4.5980    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -4.7433    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -4.2026   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    2.4827   -3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    4.0987   -3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    3.6258   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    4.1355   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    2.8913   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    2.5194   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447    4.3439   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    2.9697    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    3.0288    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189   -0.3816    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    1.0386   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    1.0417    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.9549   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -2.1965    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -2.5550    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.2635   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -1.0382   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -1.4828   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
M  END


  Mrv1652309032200542D          

 24 23  0  0  0  0            999 V2000
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    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
  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H38O5Si3/c1-14(16(17)21-24(8,9)10)11-18-12-15(20-23(5,6)7)13-19-22(2,3)4/h14-15H,11-13H2,1-10H3

> <INCHI_KEY>
YTNMLZVAADXGMA-UHFFFAOYSA-N

> <FORMULA>
C16H38O5Si3

> <MOLECULAR_WEIGHT>
394.73

> <EXACT_MASS>
394.202703929

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.59544067629815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.642999999999999

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5439015002870087

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
89.29029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.978   2.104   0.000  0.00  0.00           O+0
HETATM    9 Si   UNK     0      10.312   1.334   0.000  0.00  0.00          Si+0
HETATM   10  C   UNK     0      11.646   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.542  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   14 Si   UNK     0       7.645   4.414   0.000  0.00  0.00          Si+0
HETATM   15  C   UNK     0       8.415   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875   5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978   5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.691   2.104   0.000  0.00  0.00           O+0
HETATM   21 Si   UNK     0      -3.025   1.334   0.000  0.00  0.00          Si+0
HETATM   22  C   UNK     0      -4.358   0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.795   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.255   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
Trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoic acid	Generator

Chemical Formula

C₁₆H₃₈O₅Si₃

Average Mass

394.7300 Da

Monoisotopic Mass

394.20270 Da

IUPAC Name

trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate

Traditional Name

trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(COCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C

InChI Identifier

InChI=1S/C16H38O5Si3/c1-14(16(17)21-24(8,9)10)11-18-12-15(20-23(5,6)7)13-19-22(2,3)4/h14-15H,11-13H2,1-10H3

InChI Key

YTNMLZVAADXGMA-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
Chroomonas salina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trimethylsilyl esters. These are organoheterosilanes, bearing a silicon atom that is linked to three methyl groups and is O-esterified.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trimethylsilyl esters

Alternative Parents

Substituents

Trimethylsilyl ester
Glycerol ether
Trialkylheterosilane
Carboxylic acid salt
Silyl ether
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.13	ALOGPS
logP	4.64	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	89.29 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	0	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

162937303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate (NP0164091)

MOL for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

3D MOL for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

3D SDF for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

3D-SDF for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

PDB for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

3D PDB for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

SMILES for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

INCHI for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

Structure for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)

3D Structure for NP0164091 (trimethylsilyl 3-{2,3-bis[(trimethylsilyl)oxy]propoxy}-2-methylpropanoate)