[(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate

C13H19NO9 — CID 5273671

IUPAC[(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C(O)C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H19NO9/c1-8(15)21-7-13(23-10(3)17)12(22-9(2)16)5-4-11(18)6-14(19)20/h4-5,11-13,18H,6-7H2,1-3H3/b5-4+/t11?,12-,13+/m0/s1
InChIKeyVBMLPKWOFIJVIE-RGYUWKRLSA-N
MW333.29 g/mol
LogP-0.39
Rot. Bonds9

About [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate

[(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate (PubChem CID 5273671) has the molecular formula C13H19NO9 and a molecular weight of 333.29 g/mol. Its IUPAC name is [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate
PubChem CID5273671
Molecular FormulaC13H19NO9
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name[(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C(O)C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C13H19NO9/c1-8(15)21-7-13(23-10(3)17)12(22-9(2)16)5-4-11(18)6-14(19)20/h4-5,11-13,18H,6-7H2,1-3H3/b5-4+/t11?,12-,13+/m0/s1
InChIKeyVBMLPKWOFIJVIE-RGYUWKRLSA-N
XLogP-0.39
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate?
The IUPAC name of [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate (CID 5273671) is [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate.
What is the SMILES notation for [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate?
The canonical SMILES for [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C(O)C[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate?
The InChIKey is VBMLPKWOFIJVIE-RGYUWKRLSA-N. The full InChI is InChI=1S/C13H19NO9/c1-8(15)21-7-13(23-10(3)17)12(22-9(2)16)5-4-11(18)6-14(19)20/h4-5,11-13,18H,6-7H2,1-3H3/b5-4+/t11?,12-,13+/m0/s1.
What are the key properties of [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate?
[(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate has a molecular weight of 333.29 g/mol, XLogP of -0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-2,3-diacetyloxy-6-hydroxy-7-nitrohept-4-enyl] acetate is sourced from PubChem (CID 5273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).