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

C19H25F3N2O7SSi — CID 87310169

IUPAC[(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-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](CC(C)(C)[Si](C)(C)O)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O7SSi/c1-6-15-17(31-32(27,28)19(20,21)22)12(10-18(2,3)33(4,5)29)9-16(30-15)13-7-8-23-11-14(13)24(25)26/h6-9,11-12,15,17,29H,1,10H2,2-5H3/t12-,15+,17-/m0/s1
InChIKeyGSSZCQGFNXHPSF-MJEQTWJJSA-N
MW510.56 g/mol
LogP4.13
Rot. Bonds8

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

[(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate (PubChem CID 87310169) has the molecular formula C19H25F3N2O7SSi and a molecular weight of 510.56 g/mol. Its IUPAC name is [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate
PubChem CID87310169
Molecular FormulaC19H25F3N2O7SSi
Molecular Weight510.56 g/mol
Exact Mass510.11
IUPAC Name[(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-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](CC(C)(C)[Si](C)(C)O)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O7SSi/c1-6-15-17(31-32(27,28)19(20,21)22)12(10-18(2,3)33(4,5)29)9-16(30-15)13-7-8-23-11-14(13)24(25)26/h6-9,11-12,15,17,29H,1,10H2,2-5H3/t12-,15+,17-/m0/s1
InChIKeyGSSZCQGFNXHPSF-MJEQTWJJSA-N
XLogP4.13
TPSA128.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate (CID 87310169) is [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-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](CC(C)(C)[Si](C)(C)O)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
The InChIKey is GSSZCQGFNXHPSF-MJEQTWJJSA-N. The full InChI is InChI=1S/C19H25F3N2O7SSi/c1-6-15-17(31-32(27,28)19(20,21)22)12(10-18(2,3)33(4,5)29)9-16(30-15)13-7-8-23-11-14(13)24(25)26/h6-9,11-12,15,17,29H,1,10H2,2-5H3/t12-,15+,17-/m0/s1.
What are the key properties of [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate?
[(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate has a molecular weight of 510.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-ethenyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87310169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).