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

C15H24Cl3NO7 — CID 134811735

IUPAC2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESO=C(N[C@H]1[C@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H24Cl3NO7/c16-15(17,18)7-24-14(23)19-10-12(22)11(21)9(6-20)26-13(10)25-8-4-2-1-3-5-8/h8-13,20-22H,1-7H2,(H,19,23)/t9-,10-,11-,12-,13-/m1/s1
InChIKeyYUMVUHSRYKVUOO-SYLRKERUSA-N
MW436.72 g/mol
LogP1.24
Rot. Bonds5

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

2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 134811735) has the molecular formula C15H24Cl3NO7 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
PubChem CID134811735
Molecular FormulaC15H24Cl3NO7
Molecular Weight436.72 g/mol
Exact Mass435.06
IUPAC Name2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESO=C(N[C@H]1[C@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H24Cl3NO7/c16-15(17,18)7-24-14(23)19-10-12(22)11(21)9(6-20)26-13(10)25-8-4-2-1-3-5-8/h8-13,20-22H,1-7H2,(H,19,23)/t9-,10-,11-,12-,13-/m1/s1
InChIKeyYUMVUHSRYKVUOO-SYLRKERUSA-N
XLogP1.24
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.72
LogP ≤ 51.24
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

2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
CID 53304737
N-[(2R,3R,4R,5R,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 6542729
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 71155331
(2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
CID 150313848
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-cyclohexyloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11774580
2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 54430474
S-[[(2S,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-3,4-dihydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl] ethanethioate
CID 53306622
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 146016835
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 14131348
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 91846029
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156615372

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 134811735) is 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is O=C(N[C@H]1[C@H](OC2CCCCC2)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)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The InChIKey is YUMVUHSRYKVUOO-SYLRKERUSA-N. The full InChI is InChI=1S/C15H24Cl3NO7/c16-15(17,18)7-24-14(23)19-10-12(22)11(21)9(6-20)26-13(10)25-8-4-2-1-3-5-8/h8-13,20-22H,1-7H2,(H,19,23)/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 436.72 g/mol, XLogP of 1.24, 5 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)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 134811735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).