tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium

C28H60NO6Si3Th- — CID 10653016

IUPACtert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium
SMILESCC(C)(C)OC(=O)N1[C-](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.[Th]
InChIInChI=1S/C28H60NO6Si3.Th/c1-25(2,3)33-24(31)29-20(19-32-36(13,14)26(4,5)6)21(34-37(15,16)27(7,8)9)22(23(29)30)35-38(17,18)28(10,11)12;/h20-22,30H,19H2,1-18H3;/q-1;/t20-,21-,22-;/m1./s1
InChIKeyQJCWXRUVMDWTEQ-AFYLVLOISA-N
MW823.08 g/mol
LogP8.27
Rot. Bonds7

About tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium

tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium (PubChem CID 10653016) has the molecular formula C28H60NO6Si3Th- and a molecular weight of 823.08 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium
PubChem CID10653016
Molecular FormulaC28H60NO6Si3Th-
Molecular Weight823.08 g/mol
Exact Mass822.41
IUPAC Nametert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium
SMILESCC(C)(C)OC(=O)N1[C-](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.[Th]
InChIInChI=1S/C28H60NO6Si3.Th/c1-25(2,3)33-24(31)29-20(19-32-36(13,14)26(4,5)6)21(34-37(15,16)27(7,8)9)22(23(29)30)35-38(17,18)28(10,11)12;/h20-22,30H,19H2,1-18H3;/q-1;/t20-,21-,22-;/m1./s1
InChIKeyQJCWXRUVMDWTEQ-AFYLVLOISA-N
XLogP8.27
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium?
The IUPAC name of tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium (CID 10653016) is tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium.
What is the SMILES notation for tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium?
The canonical SMILES for tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium is CC(C)(C)OC(=O)N1[C-](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.[Th].
What is the InChIKey of tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium?
The InChIKey is QJCWXRUVMDWTEQ-AFYLVLOISA-N. The full InChI is InChI=1S/C28H60NO6Si3.Th/c1-25(2,3)33-24(31)29-20(19-32-36(13,14)26(4,5)6)21(34-37(15,16)27(7,8)9)22(23(29)30)35-38(17,18)28(10,11)12;/h20-22,30H,19H2,1-18H3;/q-1;/t20-,21-,22-;/m1./s1.
What are the key properties of tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium?
tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium has a molecular weight of 823.08 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidin-5-ide-1-carboxylate;thorium is sourced from PubChem (CID 10653016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).