[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C42H76N2O8SSi3 — CID 174147169

IUPAC[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)c(C(C)C)c1
InChIInChI=1S/C42H76N2O8SSi3/c1-27(2)30-24-31(28(3)4)37(32(25-30)29(5)6)53(46,47)50-34-22-23-44(39(45)43-34)38-36(52-56(20,21)42(13,14)15)35(51-55(18,19)41(10,11)12)33(49-38)26-48-54(16,17)40(7,8)9/h22-25,27-29,33,35-36,38H,26H2,1-21H3/t33-,35-,36+,38-/m1/s1
InChIKeyONPRSSQWQOGGGG-YVCYVVGGSA-N
MW853.40 g/mol
LogP11.08
Rot. Bonds14

About [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 174147169) has the molecular formula C42H76N2O8SSi3 and a molecular weight of 853.40 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID174147169
Molecular FormulaC42H76N2O8SSi3
Molecular Weight853.40 g/mol
Exact Mass852.46
IUPAC Name[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)c(C(C)C)c1
InChIInChI=1S/C42H76N2O8SSi3/c1-27(2)30-24-31(28(3)4)37(32(25-30)29(5)6)53(46,47)50-34-22-23-44(39(45)43-34)38-36(52-56(20,21)42(13,14)15)35(51-55(18,19)41(10,11)12)33(49-38)26-48-54(16,17)40(7,8)9/h22-25,27-29,33,35-36,38H,26H2,1-21H3/t33-,35-,36+,38-/m1/s1
InChIKeyONPRSSQWQOGGGG-YVCYVVGGSA-N
XLogP11.08
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.40
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 174147169) is [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)c(C(C)C)c1.
What is the InChIKey of [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is ONPRSSQWQOGGGG-YVCYVVGGSA-N. The full InChI is InChI=1S/C42H76N2O8SSi3/c1-27(2)30-24-31(28(3)4)37(32(25-30)29(5)6)53(46,47)50-34-22-23-44(39(45)43-34)38-36(52-56(20,21)42(13,14)15)35(51-55(18,19)41(10,11)12)33(49-38)26-48-54(16,17)40(7,8)9/h22-25,27-29,33,35-36,38H,26H2,1-21H3/t33-,35-,36+,38-/m1/s1.
What are the key properties of [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 853.40 g/mol, XLogP of 11.08, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 174147169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).