2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate

C16H20Cl3NO7 — CID 134811761

IUPAC2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3NO7/c17-16(18,19)8-26-15(24)20-11-13(23)12(22)10(6-21)27-14(11)25-7-9-4-2-1-3-5-9/h1-5,10-14,21-23H,6-8H2,(H,20,24)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyGCFAQXPLDOHSEJ-DHGKCCLASA-N
MW444.70 g/mol
LogP1.11
Rot. Bonds6

About 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate (PubChem CID 134811761) has the molecular formula C16H20Cl3NO7 and a molecular weight of 444.70 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
PubChem CID134811761
Molecular FormulaC16H20Cl3NO7
Molecular Weight444.70 g/mol
Exact Mass443.03
IUPAC Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3NO7/c17-16(18,19)8-26-15(24)20-11-13(23)12(22)10(6-21)27-14(11)25-7-9-4-2-1-3-5-9/h1-5,10-14,21-23H,6-8H2,(H,20,24)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyGCFAQXPLDOHSEJ-DHGKCCLASA-N
XLogP1.11
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 71155331
2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11058769
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 125035200
N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 124525772
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
[(2R,3S,4R,5R,6S)-4-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 11051383

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate (CID 134811761) is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate is O=C(N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
The InChIKey is GCFAQXPLDOHSEJ-DHGKCCLASA-N. The full InChI is InChI=1S/C16H20Cl3NO7/c17-16(18,19)8-26-15(24)20-11-13(23)12(22)10(6-21)27-14(11)25-7-9-4-2-1-3-5-9/h1-5,10-14,21-23H,6-8H2,(H,20,24)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate has a molecular weight of 444.70 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate is sourced from PubChem (CID 134811761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).