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

C13H17NO8 — CID 5273674

IUPAC[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H17NO8/c1-9(15)20-8-13(22-11(3)17)12(21-10(2)16)6-4-5-7-14(18)19/h4-7,12-13H,8H2,1-3H3/b6-4+,7-5+/t12-,13+/m0/s1
InChIKeyVOFQZTKYLPHVJR-HZZSLJNBSA-N
MW315.28 g/mol
LogP0.76
Rot. Bonds8

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

[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate (PubChem CID 5273674) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate
PubChem CID5273674
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H17NO8/c1-9(15)20-8-13(22-11(3)17)12(21-10(2)16)6-4-5-7-14(18)19/h4-7,12-13H,8H2,1-3H3/b6-4+,7-5+/t12-,13+/m0/s1
InChIKeyVOFQZTKYLPHVJR-HZZSLJNBSA-N
XLogP0.76
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.76
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-nitrohepta-4,6-dienyl] acetate?
The IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate (CID 5273674) is [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate.
What is the SMILES notation for [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate?
The canonical SMILES for [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate?
The InChIKey is VOFQZTKYLPHVJR-HZZSLJNBSA-N. The full InChI is InChI=1S/C13H17NO8/c1-9(15)20-8-13(22-11(3)17)12(21-10(2)16)6-4-5-7-14(18)19/h4-7,12-13H,8H2,1-3H3/b6-4+,7-5+/t12-,13+/m0/s1.
What are the key properties of [(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate?
[(2R,3S,4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate has a molecular weight of 315.28 g/mol, XLogP of 0.76, 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-nitrohepta-4,6-dienyl] acetate is sourced from PubChem (CID 5273674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).