[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate

C14H19NO8 — CID 5273675

IUPAC[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C(\C)[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H19NO8/c1-9(15(19)20)6-5-7-13(22-11(3)17)14(23-12(4)18)8-21-10(2)16/h5-7,13-14H,8H2,1-4H3/b7-5+,9-6+/t13-,14+/m0/s1
InChIKeyGFZRDVUMQLLWTF-KOQPQKEPSA-N
MW329.31 g/mol
LogP1.15
Rot. Bonds8

About [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate

[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate (PubChem CID 5273675) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate
PubChem CID5273675
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C(\C)[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H19NO8/c1-9(15(19)20)6-5-7-13(22-11(3)17)14(23-12(4)18)8-21-10(2)16/h5-7,13-14H,8H2,1-4H3/b7-5+,9-6+/t13-,14+/m0/s1
InChIKeyGFZRDVUMQLLWTF-KOQPQKEPSA-N
XLogP1.15
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate?
The IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate (CID 5273675) is [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate.
What is the SMILES notation for [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate?
The canonical SMILES for [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C(\C)[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate?
The InChIKey is GFZRDVUMQLLWTF-KOQPQKEPSA-N. The full InChI is InChI=1S/C14H19NO8/c1-9(15(19)20)6-5-7-13(22-11(3)17)14(23-12(4)18)8-21-10(2)16/h5-7,13-14H,8H2,1-4H3/b7-5+,9-6+/t13-,14+/m0/s1.
What are the key properties of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate?
[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate has a molecular weight of 329.31 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitroocta-4,6-dienyl] acetate is sourced from PubChem (CID 5273675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).