2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate

C22H34Cl3NO7Si — CID 58890129

IUPAC2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(NC(=O)OCC(Cl)(Cl)Cl)[C@H](OCc2ccccc2)OC(CO)[C@@H]1O
InChIInChI=1S/C22H34Cl3NO7Si/c1-21(2,3)34(4,5)33-18-16(26-20(29)31-13-22(23,24)25)19(32-15(11-27)17(18)28)30-12-14-9-7-6-8-10-14/h6-10,15-19,27-28H,11-13H2,1-5H3,(H,26,29)/t15?,16?,17-,18+,19+/m0/s1
InChIKeyIRTDABPZMMZAMJ-ADXGEFSYSA-N
MW558.96 g/mol
LogP4.14
Rot. Bonds8

About 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate (PubChem CID 58890129) has the molecular formula C22H34Cl3NO7Si and a molecular weight of 558.96 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
PubChem CID58890129
Molecular FormulaC22H34Cl3NO7Si
Molecular Weight558.96 g/mol
Exact Mass557.12
IUPAC Name2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(NC(=O)OCC(Cl)(Cl)Cl)[C@H](OCc2ccccc2)OC(CO)[C@@H]1O
InChIInChI=1S/C22H34Cl3NO7Si/c1-21(2,3)34(4,5)33-18-16(26-20(29)31-13-22(23,24)25)19(32-15(11-27)17(18)28)30-12-14-9-7-6-8-10-14/h6-10,15-19,27-28H,11-13H2,1-5H3,(H,26,29)/t15?,16?,17-,18+,19+/m0/s1
InChIKeyIRTDABPZMMZAMJ-ADXGEFSYSA-N
XLogP4.14
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.96
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
N-(5-Amino-2-benzyloxy-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 44341501
Gal(b1-6)GlcNAc(a)-O-Bn
CID 44429583

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate (CID 58890129) is 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H]1C(NC(=O)OCC(Cl)(Cl)Cl)[C@H](OCc2ccccc2)OC(CO)[C@@H]1O.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
The InChIKey is IRTDABPZMMZAMJ-ADXGEFSYSA-N. The full InChI is InChI=1S/C22H34Cl3NO7Si/c1-21(2,3)34(4,5)33-18-16(26-20(29)31-13-22(23,24)25)19(32-15(11-27)17(18)28)30-12-14-9-7-6-8-10-14/h6-10,15-19,27-28H,11-13H2,1-5H3,(H,26,29)/t15?,16?,17-,18+,19+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate has a molecular weight of 558.96 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate is sourced from PubChem (CID 58890129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).