https://scidata.unf.edu/facet/00011842
generated at: 2022-12-12 18:04:23.157418
version: 2

SciData JSON-LD chemical twin file for [dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane
type: scidataFramework
uid: chalklab_chemtwin_ADANNTOYRVPQLJ-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/ADANNTOYRVPQLJ-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_27573
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: [dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane
iupacname: [dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane
formula: C14H42O5Si6
molweight: 458.99
monoisotopicmass: 458.165
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C14H42O5Si6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h1-14H3
inchikey: ADANNTOYRVPQLJ-UHFFFAOYSA-N
casrn: 107-52-8
pubchem: 7875
chemspider: 7587
dsstox: DTXSID3059349

descriptor
type: CHEMINF_000123
heavy atom: 25
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 5
h bond donor: 0
rotatable bond: 10
covalent unit: 1
tautomers: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000462
chemont: CHEMONTID:0001370
chemont: CHEMONTID:0003194
chemont: CHEMONTID:0004446
chemont: CHEMONTID:0003998
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004479
chemont: CHEMONTID:0004603

1
type: NCIT C1940
name: Silicon
element: obo:CHEBI_27573

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

4
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 6.3301
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zcoord: 0.0000
singlebonds: 4

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zcoord: 0.0000
singlebonds: 4

3
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zcoord: 0.0000
singlebonds: 4

4
type: CHEBI_33250
element: element/1/
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zcoord: 0.0000
singlebonds: 4

5
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zcoord: 0.0000
singlebonds: 4

6
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singlebonds: 4

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element: element/2/
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zcoord: 0.0000
singlebonds: 2

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singlebonds: 2

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singlebonds: 2

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singlebonds: 2

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singlebonds: 4

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type: CHEBI_33250
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type: CHEBI_33250
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1
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Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/