[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate

C20H30N2O6Si — CID 86682539

IUPAC[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccncc2[N+](=O)[O-])OC2(CC2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30N2O6Si/c1-13(23)26-17-11-16(14-7-10-21-12-15(14)22(24)25)27-20(8-9-20)18(17)28-29(5,6)19(2,3)4/h7,10,12,16-18H,8-9,11H2,1-6H3/t16-,17-,18+/m1/s1
InChIKeyWAGMKXRAKBHPCM-KURKYZTESA-N
MW422.55 g/mol
LogP4.31
Rot. Bonds5

About [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate

[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate (PubChem CID 86682539) has the molecular formula C20H30N2O6Si and a molecular weight of 422.55 g/mol. Its IUPAC name is [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
PubChem CID86682539
Molecular FormulaC20H30N2O6Si
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccncc2[N+](=O)[O-])OC2(CC2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H30N2O6Si/c1-13(23)26-17-11-16(14-7-10-21-12-15(14)22(24)25)27-20(8-9-20)18(17)28-29(5,6)19(2,3)4/h7,10,12,16-18H,8-9,11H2,1-6H3/t16-,17-,18+/m1/s1
InChIKeyWAGMKXRAKBHPCM-KURKYZTESA-N
XLogP4.31
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
The IUPAC name of [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate (CID 86682539) is [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate.
What is the SMILES notation for [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
The canonical SMILES for [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate is CC(=O)O[C@@H]1C[C@H](c2ccncc2[N+](=O)[O-])OC2(CC2)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
The InChIKey is WAGMKXRAKBHPCM-KURKYZTESA-N. The full InChI is InChI=1S/C20H30N2O6Si/c1-13(23)26-17-11-16(14-7-10-21-12-15(14)22(24)25)27-20(8-9-20)18(17)28-29(5,6)19(2,3)4/h7,10,12,16-18H,8-9,11H2,1-6H3/t16-,17-,18+/m1/s1.
What are the key properties of [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate has a molecular weight of 422.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate is sourced from PubChem (CID 86682539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).