diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate

C15H21NO9 — CID 10713464

IUPACdiethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[N+](=O)[O-]
InChIInChI=1S/C15H21NO9/c1-3-22-12(18)5-6-15(16(20)21,14(19)23-4-2)9-7-10(17)13-24-8-11(9)25-13/h9,11,13H,3-8H2,1-2H3/t9-,11+,13+,15?/m0/s1
InChIKeyZCXKILCZFILKOA-ZGLXMYHVSA-N
MW359.33 g/mol
LogP0.24
Rot. Bonds8

About diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate

diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate (PubChem CID 10713464) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate.

Molecular Properties

Compound Namediethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate
PubChem CID10713464
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Namediethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[N+](=O)[O-]
InChIInChI=1S/C15H21NO9/c1-3-22-12(18)5-6-15(16(20)21,14(19)23-4-2)9-7-10(17)13-24-8-11(9)25-13/h9,11,13H,3-8H2,1-2H3/t9-,11+,13+,15?/m0/s1
InChIKeyZCXKILCZFILKOA-ZGLXMYHVSA-N
XLogP0.24
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate?
The IUPAC name of diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate (CID 10713464) is diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate.
What is the SMILES notation for diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate?
The canonical SMILES for diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate is CCOC(=O)CCC(C(=O)OCC)([C@H]1CC(=O)[C@@H]2OC[C@H]1O2)[N+](=O)[O-].
What is the InChIKey of diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate?
The InChIKey is ZCXKILCZFILKOA-ZGLXMYHVSA-N. The full InChI is InChI=1S/C15H21NO9/c1-3-22-12(18)5-6-15(16(20)21,14(19)23-4-2)9-7-10(17)13-24-8-11(9)25-13/h9,11,13H,3-8H2,1-2H3/t9-,11+,13+,15?/m0/s1.
What are the key properties of diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate?
diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate has a molecular weight of 359.33 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-nitro-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]pentanedioate is sourced from PubChem (CID 10713464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).