4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol

C19H32N2O5Si — CID 131740657

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
SMILESCCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32N2O5Si/c1-8-19(22)13(2)25-16(14-9-10-20-12-15(14)21(23)24)11-17(19)26-27(6,7)18(3,4)5/h9-10,12-13,16-17,22H,8,11H2,1-7H3
InChIKeyGRZCLEDMZRNFDW-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.37
Rot. Bonds5

About 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol

4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol (PubChem CID 131740657) has the molecular formula C19H32N2O5Si and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
PubChem CID131740657
Molecular FormulaC19H32N2O5Si
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
SMILESCCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32N2O5Si/c1-8-19(22)13(2)25-16(14-9-10-20-12-15(14)21(23)24)11-17(19)26-27(6,7)18(3,4)5/h9-10,12-13,16-17,22H,8,11H2,1-7H3
InChIKeyGRZCLEDMZRNFDW-UHFFFAOYSA-N
XLogP4.37
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.37
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-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol (CID 131740657) is 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol is CCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
The InChIKey is GRZCLEDMZRNFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O5Si/c1-8-19(22)13(2)25-16(14-9-10-20-12-15(14)21(23)24)11-17(19)26-27(6,7)18(3,4)5/h9-10,12-13,16-17,22H,8,11H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol?
4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol has a molecular weight of 396.56 g/mol, XLogP of 4.37, 5 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-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol is sourced from PubChem (CID 131740657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).