2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate

C28H42Cl6N2O10Si — CID 21113450

IUPAC2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC[C@@H](COCc2ccccc2)NC(=O)OCC(Cl)(Cl)Cl)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H42Cl6N2O10Si/c1-26(2,3)47(4,5)45-14-19-21(37)22(38)20(36-25(40)44-16-28(32,33)34)23(46-19)42-13-18(35-24(39)43-15-27(29,30)31)12-41-11-17-9-7-6-8-10-17/h6-10,18-23,37-38H,11-16H2,1-5H3,(H,35,39)(H,36,40)/t18-,19-,20-,21-,22-,23-/m1/s1
InChIKeyHSHLTUWGOGTORZ-YTAOHXRWSA-N
MW807.45 g/mol
LogP5.62
Rot. Bonds14

About 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate (PubChem CID 21113450) has the molecular formula C28H42Cl6N2O10Si and a molecular weight of 807.45 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate
PubChem CID21113450
Molecular FormulaC28H42Cl6N2O10Si
Molecular Weight807.45 g/mol
Exact Mass804.07
IUPAC Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC[C@@H](COCc2ccccc2)NC(=O)OCC(Cl)(Cl)Cl)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H42Cl6N2O10Si/c1-26(2,3)47(4,5)45-14-19-21(37)22(38)20(36-25(40)44-16-28(32,33)34)23(46-19)42-13-18(35-24(39)43-15-27(29,30)31)12-41-11-17-9-7-6-8-10-17/h6-10,18-23,37-38H,11-16H2,1-5H3,(H,35,39)(H,36,40)/t18-,19-,20-,21-,22-,23-/m1/s1
InChIKeyHSHLTUWGOGTORZ-YTAOHXRWSA-N
XLogP5.62
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.45
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate (CID 21113450) is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC[C@@H](COCc2ccccc2)NC(=O)OCC(Cl)(Cl)Cl)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate?
The InChIKey is HSHLTUWGOGTORZ-YTAOHXRWSA-N. The full InChI is InChI=1S/C28H42Cl6N2O10Si/c1-26(2,3)47(4,5)45-14-19-21(37)22(38)20(36-25(40)44-16-28(32,33)34)23(46-19)42-13-18(35-24(39)43-15-27(29,30)31)12-41-11-17-9-7-6-8-10-17/h6-10,18-23,37-38H,11-16H2,1-5H3,(H,35,39)(H,36,40)/t18-,19-,20-,21-,22-,23-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate has a molecular weight of 807.45 g/mol, XLogP of 5.62, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-2-[(2R)-3-phenylmethoxy-2-(2,2,2-trichloroethoxycarbonylamino)propoxy]oxan-3-yl]carbamate is sourced from PubChem (CID 21113450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).