trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate

C20H34O10Si — CID 155931201

IUPACtrimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
SMILESCOC(=O)C1OC2(CCO)CCC(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C1(C(=O)OC)O2
InChIInChI=1S/C20H34O10Si/c1-17(2,3)31(7,8)30-19(15(23)26-5)10-9-18(11-12-21)28-13(14(22)25-4)20(19,29-18)16(24)27-6/h13,21H,9-12H2,1-8H3
InChIKeyHPWSGDINXGTDDX-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.29
Rot. Bonds7

About trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate

trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate (PubChem CID 155931201) has the molecular formula C20H34O10Si and a molecular weight of 462.57 g/mol. Its IUPAC name is trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
PubChem CID155931201
Molecular FormulaC20H34O10Si
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nametrimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
SMILESCOC(=O)C1OC2(CCO)CCC(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C1(C(=O)OC)O2
InChIInChI=1S/C20H34O10Si/c1-17(2,3)31(7,8)30-19(15(23)26-5)10-9-18(11-12-21)28-13(14(22)25-4)20(19,29-18)16(24)27-6/h13,21H,9-12H2,1-8H3
InChIKeyHPWSGDINXGTDDX-UHFFFAOYSA-N
XLogP1.29
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
Octaacetylsaccharose
CID 129632936
Trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 72815871
Sucrose acetate citrate
CID 129717742
dimethyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-hydroxyoxolane-2,3-dicarboxylate
CID 135020847
Trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 155931199
Trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 155931771
Trimethyl 2-hydroxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931772
dimethyl (5R)-4-hydroxy-2,2-dimethyl-5-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932020

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The IUPAC name of trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate (CID 155931201) is trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate.
What is the SMILES notation for trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The canonical SMILES for trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate is COC(=O)C1OC2(CCO)CCC(O[Si](C)(C)C(C)(C)C)(C(=O)OC)C1(C(=O)OC)O2.
What is the InChIKey of trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The InChIKey is HPWSGDINXGTDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O10Si/c1-17(2,3)31(7,8)30-19(15(23)26-5)10-9-18(11-12-21)28-13(14(22)25-4)20(19,29-18)16(24)27-6/h13,21H,9-12H2,1-8H3.
What are the key properties of trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate has a molecular weight of 462.57 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate is sourced from PubChem (CID 155931201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).