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

C15H18Cl3NO6 — CID 11058769

IUPAC2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3NO6/c16-15(17,18)14(23)19-10-12(22)11(21)9(6-20)25-13(10)24-7-8-4-2-1-3-5-8/h1-5,9-13,20-22H,6-7H2,(H,19,23)/t9-,10+,11+,12-,13+/m1/s1
InChIKeyCTUULHHKXBRMHF-SJHCENCUSA-N
MW414.67 g/mol
LogP0.50
Rot. Bonds5

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

2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide (PubChem CID 11058769) has the molecular formula C15H18Cl3NO6 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
PubChem CID11058769
Molecular FormulaC15H18Cl3NO6
Molecular Weight414.67 g/mol
Exact Mass413.02
IUPAC Name2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3NO6/c16-15(17,18)14(23)19-10-12(22)11(21)9(6-20)25-13(10)24-7-8-4-2-1-3-5-8/h1-5,9-13,20-22H,6-7H2,(H,19,23)/t9-,10+,11+,12-,13+/m1/s1
InChIKeyCTUULHHKXBRMHF-SJHCENCUSA-N
XLogP0.50
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide (CID 11058769) is 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide is O=C(N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide?
The InChIKey is CTUULHHKXBRMHF-SJHCENCUSA-N. The full InChI is InChI=1S/C15H18Cl3NO6/c16-15(17,18)14(23)19-10-12(22)11(21)9(6-20)25-13(10)24-7-8-4-2-1-3-5-8/h1-5,9-13,20-22H,6-7H2,(H,19,23)/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide?
2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide has a molecular weight of 414.67 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide is sourced from PubChem (CID 11058769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).