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Showing NP-Card for Methylpolysilicone (NP0333904)

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Record Information
Version2.0
Created at2024-09-09 21:11:56 UTC
Updated at2024-09-09 21:11:56 UTC
NP-MRD IDNP0333904
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylpolysilicone
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333904 (Methylpolysilicone)


  Mrv1533007131513502D          

 12 11  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  RAD  1  10   2
M  END
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3D MOL for NP0333904 (Methylpolysilicone)

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3D SDF for NP0333904 (Methylpolysilicone)

  Mrv1533007131513502D          

 12 11  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  RAD  1  10   2
M  END
> <DATABASE_ID>
NP0333904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Si](O[Si](C)(C)C)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H21O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h1-7H3

> <INCHI_KEY>
SWGZAKPJNWCPRY-UHFFFAOYSA-N

> <FORMULA>
C7H21O2Si3

> <MOLECULAR_WEIGHT>
221.498

> <EXACT_MASS>
221.084934521

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.63162629152238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.0706999999999995

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7252448945439594

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
43.3267

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333904 (Methylpolysilicone)
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PDB for NP0333904 (Methylpolysilicone)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   10 Si   UNK     0       2.310  -1.334   0.000  0.00  0.00          Si+0
HETATM   11 Si   UNK     0       4.620  -2.667   0.000  0.00  0.00          Si+0
HETATM   12 Si   UNK     0       0.000   0.000   0.000  0.00  0.00          Si+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   12                                                            
CONECT    8   10   11                                                       
CONECT    9   10   12                                                       
CONECT   10    1    8    9                                                  
CONECT   11    2    3    4    8                                             
CONECT   12    5    6    7    9                                             
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0333904 (Methylpolysilicone)
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SMILES for NP0333904 (Methylpolysilicone)
C[Si](O[Si](C)(C)C)O[Si](C)(C)C
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INCHI for NP0333904 (Methylpolysilicone)
InChI=1S/C7H21O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h1-7H3
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SynonymsNot Available
Chemical FormulaC7H21O2Si3
Average Mass221.4980 Da
Monoisotopic Mass221.08493 Da
IUPAC Name2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl
Traditional Name2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl
CAS Registry NumberNot Available
SMILES
C[Si](O[Si](C)(C)C)O[Si](C)(C)C
InChI Identifier
InChI=1S/C7H21O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h1-7H3
InChI KeySWGZAKPJNWCPRY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.
KingdomOrganic compounds  
Super ClassOrganometallic compounds  
ClassOrganometalloid compounds  
Sub ClassOrganosilicon compounds  
Direct ParentTrialkylheterosilanes  
Alternative Parents
Substituents
  • Trialkylheterosilane
    • 

  • Organic metalloid salt
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.27ALOGPS
logP3.07ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.33 m³·mol⁻¹ChemAxon
Polarizability22.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009858  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6327366  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available