[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H18F3NO7S — CID 134847946

IUPAC[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C=C[C@H]1OC(C)=O
InChIInChI=1S/C17H18F3NO7S/c1-10(22)26-9-15-14(27-11(2)23)6-7-16(28-15)21-29(24,25)13-5-3-4-12(8-13)17(18,19)20/h3-8,14-16,21H,9H2,1-2H3/t14-,15-,16?/m1/s1
InChIKeyCUNOAPGUNJOHBO-YGFGXBMJSA-N
MW437.39 g/mol
LogP1.76
Rot. Bonds6

About [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134847946) has the molecular formula C17H18F3NO7S and a molecular weight of 437.39 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134847946
Molecular FormulaC17H18F3NO7S
Molecular Weight437.39 g/mol
Exact Mass437.08
IUPAC Name[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C=C[C@H]1OC(C)=O
InChIInChI=1S/C17H18F3NO7S/c1-10(22)26-9-15-14(27-11(2)23)6-7-16(28-15)21-29(24,25)13-5-3-4-12(8-13)17(18,19)20/h3-8,14-16,21H,9H2,1-2H3/t14-,15-,16?/m1/s1
InChIKeyCUNOAPGUNJOHBO-YGFGXBMJSA-N
XLogP1.76
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134847946) is [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CUNOAPGUNJOHBO-YGFGXBMJSA-N. The full InChI is InChI=1S/C17H18F3NO7S/c1-10(22)26-9-15-14(27-11(2)23)6-7-16(28-15)21-29(24,25)13-5-3-4-12(8-13)17(18,19)20/h3-8,14-16,21H,9H2,1-2H3/t14-,15-,16?/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 437.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134847946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).