tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane

C19H28N2O4Si — CID 86670157

IUPACtert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CO2
InChIInChI=1S/C19H28N2O4Si/c1-13-9-14(15-7-8-20-11-16(15)21(22)23)10-17(19(13)12-24-19)25-26(5,6)18(2,3)4/h7-8,10-11,13,17H,9,12H2,1-6H3/t13-,17+,19+/m0/s1
InChIKeyIGJLQKNZBXTNGJ-BOFPYLFWSA-N
MW376.53 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane

tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane (PubChem CID 86670157) has the molecular formula C19H28N2O4Si and a molecular weight of 376.53 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane
PubChem CID86670157
Molecular FormulaC19H28N2O4Si
Molecular Weight376.53 g/mol
Exact Mass376.18
IUPAC Nametert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CO2
InChIInChI=1S/C19H28N2O4Si/c1-13-9-14(15-7-8-20-11-16(15)21(22)23)10-17(19(13)12-24-19)25-26(5,6)18(2,3)4/h7-8,10-11,13,17H,9,12H2,1-6H3/t13-,17+,19+/m0/s1
InChIKeyIGJLQKNZBXTNGJ-BOFPYLFWSA-N
XLogP4.57
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane (CID 86670157) is tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane is C[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CO2.
What is the InChIKey of tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane?
The InChIKey is IGJLQKNZBXTNGJ-BOFPYLFWSA-N. The full InChI is InChI=1S/C19H28N2O4Si/c1-13-9-14(15-7-8-20-11-16(15)21(22)23)10-17(19(13)12-24-19)25-26(5,6)18(2,3)4/h7-8,10-11,13,17H,9,12H2,1-6H3/t13-,17+,19+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane?
tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane has a molecular weight of 376.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(3S,4R,8S)-8-methyl-6-(3-nitro-4-pyridinyl)-1-oxaspiro[2.5]oct-5-en-4-yl]oxy]silane is sourced from PubChem (CID 86670157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).