N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide

C36H59NO5SSi3 — CID 11297003

IUPACN-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide
SMILESCC(=S)N[C@H]1C(=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H59NO5SSi3/c1-26(43)37-30-32(42-45(13,14)35(5,6)7)31(41-44(11,12)34(2,3)4)29(40-33(30)38)25-39-46(36(8,9)10,27-21-17-15-18-22-27)28-23-19-16-20-24-28/h15-24,29-32H,25H2,1-14H3,(H,37,43)/t29-,30-,31+,32-/m1/s1
InChIKeyJBXYBTKVJKIOCJ-FEFKUCBWSA-N
MW702.20 g/mol
LogP7.57
Rot. Bonds10

About N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide

N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide (PubChem CID 11297003) has the molecular formula C36H59NO5SSi3 and a molecular weight of 702.20 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide
PubChem CID11297003
Molecular FormulaC36H59NO5SSi3
Molecular Weight702.20 g/mol
Exact Mass701.34
IUPAC NameN-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide
SMILESCC(=S)N[C@H]1C(=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H59NO5SSi3/c1-26(43)37-30-32(42-45(13,14)35(5,6)7)31(41-44(11,12)34(2,3)4)29(40-33(30)38)25-39-46(36(8,9)10,27-21-17-15-18-22-27)28-23-19-16-20-24-28/h15-24,29-32H,25H2,1-14H3,(H,37,43)/t29-,30-,31+,32-/m1/s1
InChIKeyJBXYBTKVJKIOCJ-FEFKUCBWSA-N
XLogP7.57
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.20
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide?
The IUPAC name of N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide (CID 11297003) is N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide is CC(=S)N[C@H]1C(=O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide?
The InChIKey is JBXYBTKVJKIOCJ-FEFKUCBWSA-N. The full InChI is InChI=1S/C36H59NO5SSi3/c1-26(43)37-30-32(42-45(13,14)35(5,6)7)31(41-44(11,12)34(2,3)4)29(40-33(30)38)25-39-46(36(8,9)10,27-21-17-15-18-22-27)28-23-19-16-20-24-28/h15-24,29-32H,25H2,1-14H3,(H,37,43)/t29-,30-,31+,32-/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide?
N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide has a molecular weight of 702.20 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]ethanethioamide is sourced from PubChem (CID 11297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).