4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol

C18H29FN2O5Si — CID 66652160

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(O[Si](C)(C)C(C)(C)C)C1(C)O
InChIInChI=1S/C18H29FN2O5Si/c1-11-18(5,22)16(26-27(6,7)17(2,3)4)14(19)15(25-11)12-8-9-20-10-13(12)21(23)24/h8-11,14-16,22H,1-7H3
InChIKeyBFKFBVMXZDELCG-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.93
Rot. Bonds4

About 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol

4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol (PubChem CID 66652160) has the molecular formula C18H29FN2O5Si and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
PubChem CID66652160
Molecular FormulaC18H29FN2O5Si
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(O[Si](C)(C)C(C)(C)C)C1(C)O
InChIInChI=1S/C18H29FN2O5Si/c1-11-18(5,22)16(26-27(6,7)17(2,3)4)14(19)15(25-11)12-8-9-20-10-13(12)21(23)24/h8-11,14-16,22H,1-7H3
InChIKeyBFKFBVMXZDELCG-UHFFFAOYSA-N
XLogP3.93
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol (CID 66652160) is 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol is CC1OC(c2ccncc2[N+](=O)[O-])C(F)C(O[Si](C)(C)C(C)(C)C)C1(C)O.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
The InChIKey is BFKFBVMXZDELCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O5Si/c1-11-18(5,22)16(26-27(6,7)17(2,3)4)14(19)15(25-11)12-8-9-20-10-13(12)21(23)24/h8-11,14-16,22H,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol has a molecular weight of 400.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-3-ol is sourced from PubChem (CID 66652160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).