N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide

C28H38Cl3NO6Si — CID 101269253

IUPACN-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C28H38Cl3NO6Si/c1-27(2,3)39(4,5)38-25-22(32-26(34)28(29,30)31)24(36-17-20-14-10-7-11-15-20)23(33)21(37-25)18-35-16-19-12-8-6-9-13-19/h6-15,21-25,33H,16-18H2,1-5H3,(H,32,34)/t21-,22-,23-,24-,25+/m1/s1
InChIKeyXQXJBMGSNQGHAS-JYSSUKAJSA-N
MW619.06 g/mol
LogP5.75
Rot. Bonds10

About N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide

N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide (PubChem CID 101269253) has the molecular formula C28H38Cl3NO6Si and a molecular weight of 619.06 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
PubChem CID101269253
Molecular FormulaC28H38Cl3NO6Si
Molecular Weight619.06 g/mol
Exact Mass617.15
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C28H38Cl3NO6Si/c1-27(2,3)39(4,5)38-25-22(32-26(34)28(29,30)31)24(36-17-20-14-10-7-11-15-20)23(33)21(37-25)18-35-16-19-12-8-6-9-13-19/h6-15,21-25,33H,16-18H2,1-5H3,(H,32,34)/t21-,22-,23-,24-,25+/m1/s1
InChIKeyXQXJBMGSNQGHAS-JYSSUKAJSA-N
XLogP5.75
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.06
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide (CID 101269253) is N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
The InChIKey is XQXJBMGSNQGHAS-JYSSUKAJSA-N. The full InChI is InChI=1S/C28H38Cl3NO6Si/c1-27(2,3)39(4,5)38-25-22(32-26(34)28(29,30)31)24(36-17-20-14-10-7-11-15-20)23(33)21(37-25)18-35-16-19-12-8-6-9-13-19/h6-15,21-25,33H,16-18H2,1-5H3,(H,32,34)/t21-,22-,23-,24-,25+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide?
N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 619.06 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 101269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).