[(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate

C13H19NO8 — CID 5273684

IUPAC[(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](/C=C/CC[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H19NO8/c1-9(15)20-8-13(22-11(3)17)12(21-10(2)16)6-4-5-7-14(18)19/h4,6,12-13H,5,7-8H2,1-3H3/b6-4+/t12-,13-/m1/s1
InChIKeyHWOTWNLJQLPXRH-LOWFTVKWSA-N
MW317.29 g/mol
LogP0.64
Rot. Bonds9

About [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate

[(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate (PubChem CID 5273684) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate
PubChem CID5273684
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name[(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](/C=C/CC[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H19NO8/c1-9(15)20-8-13(22-11(3)17)12(21-10(2)16)6-4-5-7-14(18)19/h4,6,12-13H,5,7-8H2,1-3H3/b6-4+/t12-,13-/m1/s1
InChIKeyHWOTWNLJQLPXRH-LOWFTVKWSA-N
XLogP0.64
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 2,3-diacetoxy-6-hydroxy-7-nitro-hept-4-enyl ester
CID 5273671
[(E,2R,3R)-2,3-diacetoxy-6-hydroxy-7-nitro-hept-4-enyl] acetate
CID 5273672
Acetic acid 2,3-diacetoxy-6-hydroxy-7-nitro-oct-4-enyl ester
CID 5273673
Acetic acid 2,3-diacetoxy-7-nitro-hepta-4,6-dienyl ester
CID 5273674
Acetic acid 2,3-diacetoxy-7-nitro-octa-4,6-dienyl ester
CID 5273675
[(E,2R,3S)-2,3-diacetoxy-7-nitro-hept-4-enyl] acetate
CID 5273683
Acetic acid 2,3-diacetoxy-7-nitro-oct-4-enyl ester
CID 5273685
[(E,2R,3R)-2,3-diacetoxy-7-nitro-oct-4-enyl] acetate
CID 5273686
[(4E,6E)-2,3-diacetyloxy-7-nitrohepta-4,6-dienyl] acetate
CID 21157991
[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate
CID 21157998
[(E)-3-acetyloxy-2-nitrohex-4-enyl] acetate
CID 20447344
(3-Acetyloxy-2-nitrohex-4-enyl) acetate
CID 53885772

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate?
The IUPAC name of [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate (CID 5273684) is [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate.
What is the SMILES notation for [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate?
The canonical SMILES for [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](/C=C/CC[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate?
The InChIKey is HWOTWNLJQLPXRH-LOWFTVKWSA-N. The full InChI is InChI=1S/C13H19NO8/c1-9(15)20-8-13(22-11(3)17)12(21-10(2)16)6-4-5-7-14(18)19/h4,6,12-13H,5,7-8H2,1-3H3/b6-4+/t12-,13-/m1/s1.
What are the key properties of [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate?
[(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate has a molecular weight of 317.29 g/mol, XLogP of 0.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2,3-diacetyloxy-7-nitrohept-4-enyl] acetate is sourced from PubChem (CID 5273684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).