2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide

C9H12Cl3NO3 — CID 10661057

IUPAC2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide
SMILESCO[C@@H]1C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](C)O1
InChIInChI=1S/C9H12Cl3NO3/c1-5-6(3-4-7(15-2)16-5)13-8(14)9(10,11)12/h3-7H,1-2H3,(H,13,14)/t5-,6-,7+/m1/s1
InChIKeyLTVXRZDKFYXUJM-QYNIQEEDSA-N
MW288.56 g/mol
LogP1.79
Rot. Bonds2

About 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide

2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide (PubChem CID 10661057) has the molecular formula C9H12Cl3NO3 and a molecular weight of 288.56 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide
PubChem CID10661057
Molecular FormulaC9H12Cl3NO3
Molecular Weight288.56 g/mol
Exact Mass286.99
IUPAC Name2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide
SMILESCO[C@@H]1C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](C)O1
InChIInChI=1S/C9H12Cl3NO3/c1-5-6(3-4-7(15-2)16-5)13-8(14)9(10,11)12/h3-7H,1-2H3,(H,13,14)/t5-,6-,7+/m1/s1
InChIKeyLTVXRZDKFYXUJM-QYNIQEEDSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide
CID 67636668
2,2,2-trichloro-N-(7-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-5-yl)acetamide
CID 22560928
methyl (2R,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 11745085
2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide
CID 25170497
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 102419427
2-[(6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-N,N-dimethylacetamide
CID 121215909
2,2,2-trichloro-N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]acetamide
CID 101055879
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 134936451
N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide
CID 86652364
methyl 5-methoxy-2-methyl-2,5-dihydrofuran-3-carboxylate
CID 135006582
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114
[(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10767905

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide (CID 10661057) is 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide is CO[C@@H]1C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](C)O1.
What is the InChIKey of 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide?
The InChIKey is LTVXRZDKFYXUJM-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H12Cl3NO3/c1-5-6(3-4-7(15-2)16-5)13-8(14)9(10,11)12/h3-7H,1-2H3,(H,13,14)/t5-,6-,7+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide?
2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide has a molecular weight of 288.56 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide is sourced from PubChem (CID 10661057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).