[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate

C19H25F3N2O7SSi — CID 87090938

IUPAC[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate
SMILESC=C[C@@H]1OC(c2ccncc2[N+](=O)[O-])=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O7SSi/c1-7-14-17(30-32(27,28)19(20,21)22)16(31-33(5,6)18(2,3)4)10-15(29-14)12-8-9-23-11-13(12)24(25)26/h7-11,14,16-17H,1H2,2-6H3/t14-,16-,17+/m0/s1
InChIKeyGSZBKBZQWKSRFA-BHYGNILZSA-N
MW510.56 g/mol
LogP4.54
Rot. Bonds7

About [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate

[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate (PubChem CID 87090938) has the molecular formula C19H25F3N2O7SSi and a molecular weight of 510.56 g/mol. Its IUPAC name is [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate
PubChem CID87090938
Molecular FormulaC19H25F3N2O7SSi
Molecular Weight510.56 g/mol
Exact Mass510.11
IUPAC Name[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate
SMILESC=C[C@@H]1OC(c2ccncc2[N+](=O)[O-])=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O7SSi/c1-7-14-17(30-32(27,28)19(20,21)22)16(31-33(5,6)18(2,3)4)10-15(29-14)12-8-9-23-11-13(12)24(25)26/h7-11,14,16-17H,1H2,2-6H3/t14-,16-,17+/m0/s1
InChIKeyGSZBKBZQWKSRFA-BHYGNILZSA-N
XLogP4.54
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate (CID 87090938) is [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate is C=C[C@@H]1OC(c2ccncc2[N+](=O)[O-])=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
The InChIKey is GSZBKBZQWKSRFA-BHYGNILZSA-N. The full InChI is InChI=1S/C19H25F3N2O7SSi/c1-7-14-17(30-32(27,28)19(20,21)22)16(31-33(5,6)18(2,3)4)10-15(29-14)12-8-9-23-11-13(12)24(25)26/h7-11,14,16-17H,1H2,2-6H3/t14-,16-,17+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate has a molecular weight of 510.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87090938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).