Np mrd loader

Showing NP-Card for Octamethylcyclotetrasiloxane (NP0002903)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-11-23 19:43:15 UTC
Updated at2021-08-19 23:59:31 UTC
NP-MRD IDNP0002903
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctamethylcyclotetrasiloxane
Provided ByBMRBBMRB logo
DescriptionOctamethylcyclotetrasiloxane is also known as cyclic dimethylsiloxane tetramer. Octamethylcyclotetrasiloxane was first documented in 2013 (PMID: 23200569). Based on a literature review a significant number of articles have been published on octamethylcyclotetrasiloxane (PMID: 24012894) (PMID: 24279694) (PMID: 34333428) (PMID: 34252803) (PMID: 33714348).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002903 (Octamethylcyclotetrasiloxane)


     RDKit          2D

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.9131   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9845    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.9131   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.0246    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.1499   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9352    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.9131    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -0.0246    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    3.1499    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -3.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -4.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -3.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -4.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    4.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    4.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  5  4  1  6
  5  6  1  0
  5  7  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
  9 11  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16  2  1  0
  1 17  1  1
  1 18  1  0
  1 19  1  0
  3 20  1  6
  3 21  1  0
  3 22  1  0
  6 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  6
  7 27  1  0
  7 28  1  0
 10 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  1
 11 33  1  0
 11 34  1  0
 14 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  6
 15 39  1  0
 15 40  1  0
M  END
Download

3D MOL for NP0002903 (Octamethylcyclotetrasiloxane)

NP0002903
     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.1090    0.5778   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.4838   -0.1021 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.3389   -1.4502    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.3436    0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    1.7433    0.3735 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.1982    3.2081    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    2.0158   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.7569    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.4910    0.1279 Si  0  0  0  0  0  4  0  0  0  0  0  0
    3.0124   -0.5374    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.3670   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.2941   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.6772   -0.4620 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.1781   -3.1356   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -2.0891    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.6220   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    0.0850   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.5690   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.6844   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -2.4447    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.5735    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.9028    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    3.3286    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    2.9496    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    4.0967    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.7137   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    1.1277   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.5999   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.5478    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -0.0422    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.5050    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.4475   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.3651   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.7922   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.8641   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -3.5357   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -2.7779   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.8102    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -2.6881    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.2814    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END
Download

3D SDF for NP0002903 (Octamethylcyclotetrasiloxane)


     RDKit          2D

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.9131   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9845    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.9131   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.0246    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.1499   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9352    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.9131    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -0.0246    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    3.1499    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -3.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -4.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -3.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -4.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    4.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    4.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  5  4  1  6
  5  6  1  0
  5  7  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
  9 11  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16  2  1  0
  1 17  1  1
  1 18  1  0
  1 19  1  0
  3 20  1  6
  3 21  1  0
  3 22  1  0
  6 23  1  6
  6 24  1  0
  6 25  1  0
  7 26  1  6
  7 27  1  0
  7 28  1  0
 10 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  1
 11 33  1  0
 11 34  1  0
 14 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  6
 15 39  1  0
 15 40  1  0
M  END
> <DATABASE_ID>
NP0002903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3

> <INCHI_KEY>
HMMGMWAXVFQUOA-UHFFFAOYSA-N

> <FORMULA>
C8H24O4Si4

> <MOLECULAR_WEIGHT>
296.616

> <EXACT_MASS>
296.075165393

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.183091991175928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
0.7663999999999992

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.445875313629712

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
52.966400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octamethylcyclotetrasiloxane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002903 (Octamethylcyclotetrasiloxane)

NP0002903
     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.1090    0.5778   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.4838   -0.1021 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -3.3389   -1.4502    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.3436    0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    1.7433    0.3735 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.1982    3.2081    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    2.0158   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    1.7569    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.4910    0.1279 Si  0  0  0  0  0  4  0  0  0  0  0  0
    3.0124   -0.5374    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.3670   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.2941   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.6772   -0.4620 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.1781   -3.1356   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -2.0891    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.6220   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    0.0850   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.5690   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.6844   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -2.4447    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.5735    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.9028    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    3.3286    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    2.9496    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    4.0967    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.7137   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    1.1277   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.5999   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.5478    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -0.0422    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.5050    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.4475   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.3651   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.7922   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.8641   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -3.5357   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -2.7779   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.8102    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -2.6881    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.2814    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END
Download

PDB for NP0002903 (Octamethylcyclotetrasiloxane)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.796   4.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.921   4.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.093   1.707   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.093  -0.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.375   1.707   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.375  -0.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.796  -2.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.921  -2.464   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.282   2.193   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.436   2.193   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.282  -0.653   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.436  -0.653   0.000  0.00  0.00           O+0
HETATM   13 Si   UNK     0       1.859   2.782   0.000  0.00  0.00          Si+0
HETATM   14 Si   UNK     0       3.871   0.770   0.000  0.00  0.00          Si+0
HETATM   15 Si   UNK     0      -0.153   0.770   0.000  0.00  0.00          Si+0
HETATM   16 Si   UNK     0       1.859  -1.242   0.000  0.00  0.00          Si+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   15                                                            
CONECT    7   16                                                            
CONECT    8   16                                                            
CONECT    9   13   14                                                       
CONECT   10   13   15                                                       
CONECT   11   14   16                                                       
CONECT   12   15   16                                                       
CONECT   13    1    2    9   10                                             
CONECT   14    3    4    9   11                                             
CONECT   15    5    6   10   12                                             
CONECT   16    7    8   11   12                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for NP0002903 (Octamethylcyclotetrasiloxane)

COMPND    NP0002903
HETATM    1  C1  UNL     1      -3.109   0.578  -1.240  1.00  0.00           C  
HETATM    2 SI1  UNL     1      -2.118  -0.484  -0.102  1.00  0.00          SI  
HETATM    3  C2  UNL     1      -3.339  -1.450   0.972  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.093   0.344   0.924  1.00  0.00           O  
HETATM    5 SI2  UNL     1      -0.379   1.743   0.374  1.00  0.00          SI  
HETATM    6  C3  UNL     1      -1.198   3.208   1.241  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.395   2.016  -1.437  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.272   1.757   0.915  1.00  0.00           O  
HETATM    9 SI3  UNL     1       2.159   0.491   0.128  1.00  0.00          SI  
HETATM   10  C5  UNL     1       3.012  -0.537   1.382  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.503   1.367  -0.875  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.155  -0.294  -0.923  1.00  0.00           O  
HETATM   13 SI4  UNL     1       0.380  -1.677  -0.462  1.00  0.00          SI  
HETATM   14  C7  UNL     1       1.178  -3.136  -1.367  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.320  -2.089   1.309  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.251  -1.622  -1.065  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.087   0.085  -1.418  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.347   1.569  -0.786  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.654   0.684  -2.258  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.536  -2.445   0.531  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.940  -1.573   2.001  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.300  -0.903   1.066  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.751   3.329   2.250  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.262   2.950   1.389  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.047   4.097   0.598  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.456   2.714  -1.693  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.307   1.128  -2.059  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.325   2.600  -1.693  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.265  -1.548   1.063  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.981  -0.042   1.661  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.415  -0.505   2.337  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.205   1.448  -1.941  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.728   2.365  -0.435  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.452   0.792  -0.845  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.429  -3.864  -1.680  1.00  0.00           H  
HETATM   36  H20 UNL     1       1.945  -3.536  -0.681  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.723  -2.778  -2.272  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.536  -2.810   1.470  1.00  0.00           H  
HETATM   39  H23 UNL     1       1.225  -2.688   1.606  1.00  0.00           H  
HETATM   40  H24 UNL     1       0.171  -1.281   2.016  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   16
CONECT    3   20   21   22
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   23   24   25
CONECT    7   26   27   28
CONECT    8    9
CONECT    9   10   11   12
CONECT   10   29   30   31
CONECT   11   32   33   34
CONECT   12   13
CONECT   13   14   15   16
CONECT   14   35   36   37
CONECT   15   38   39   40
END
Download

SMILES for NP0002903 (Octamethylcyclotetrasiloxane)

C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
Download

INCHI for NP0002903 (Octamethylcyclotetrasiloxane)

InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3
Download
View in JSmol
Synonyms
ValueSource
2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocaneChEBI
Cyclic dimethylsiloxane tetramerChEBI
OktamethylzyklotetrasiloxanChEBI
OctamethylcyclotetrasiloxaneMeSH
Chemical FormulaC8H24O4Si4
Average Mass296.6160 Da
Monoisotopic Mass296.07517 Da
IUPAC Nameoctamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
Traditional Nameoctamethylcyclotetrasiloxane
CAS Registry NumberNot Available
SMILES
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
InChI Identifier
InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3
InChI KeyHMMGMWAXVFQUOA-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organoheterosilanes. These are organosilicon compounds where the tetravalent silicon atom is linked to one or more heteroatoms.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentOrganoheterosilanes
Alternative Parents
Substituents
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point17.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point175.80 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.005 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP5.100The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP3.56ALOGPS
logP0.77ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.97 m³·mol⁻¹ChemAxon
Polarizability28.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10696
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctamethylcyclotetrasiloxane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID25640
Good Scents IDrw1270541
References
General References
  1. Woodburn K, Drottar K, Domoradzki J, Durham J, McNett D, Jezowski R: Determination of the dietary biomagnification of octamethylcyclotetrasiloxane and decamethylcyclopentasiloxane with the rainbow trout (Oncorhynchus mykiss). Chemosphere. 2013 Oct;93(5):779-88. doi: 10.1016/j.chemosphere.2012.10.049. Epub 2012 Nov 28. [PubMed:23200569 ]
  2. Surita SC, Tansel B: Emergence and fate of cyclic volatile polydimethylsiloxanes (D4, D5) in municipal waste streams: release mechanisms, partitioning and persistence in air, water, soil and sediments. Sci Total Environ. 2014 Jan 15;468-469:46-52. doi: 10.1016/j.scitotenv.2013.08.006. Epub 2013 Sep 4. [PubMed:24012894 ]
  3. Borga K, Fjeld E, Kierkegaard A, McLachlan MS: Consistency in trophic magnification factors of cyclic methyl siloxanes in pelagic freshwater food webs leading to brown trout. Environ Sci Technol. 2013 Dec 17;47(24):14394-402. doi: 10.1021/es404374j. Epub 2013 Nov 26. [PubMed:24279694 ]
  4. Boada E, Santos-Clotas E, Cabrera-Codony A, Martin MJ, Baneras L, Gich F: The core microbiome is responsible for volatile silicon and organic compounds degradation during anoxic lab scale biotrickling filter performance. Sci Total Environ. 2021 Jul 21;798:149162. doi: 10.1016/j.scitotenv.2021.149162. [PubMed:34333428 ]
  5. Xu S, Vogel A: Measuring snow scavenging of two airborne cyclic volatile methylsiloxanes under controlled conditions. Chemosphere. 2021 Jul 3;285:131291. doi: 10.1016/j.chemosphere.2021.131291. [PubMed:34252803 ]
  6. Lim H, Park Y, Baek N, Jun SY, Lee S, Yang J, Jung D, Yu S: Plasma Polymerized SiCOH Films from Octamethylcyclotetrasiloxane by Dual Radio Frequency Inductively Coupled Plasma Chemical Vapor Deposition System. J Nanosci Nanotechnol. 2021 Aug 1;21(8):4477-4483. doi: 10.1166/jnn.2021.19417. [PubMed:33714348 ]