N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide

C18H17NO6 — CID 162881870

IUPACN-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide
SMILESO=C(C=CC=CC=CC1(O)C=CC(=O)C2OC21)NC1=C(O)CCC1=O
InChIInChI=1S/C18H17NO6/c20-11-6-7-12(21)15(11)19-14(23)5-3-1-2-4-9-18(24)10-8-13(22)16-17(18)25-16/h1-5,8-10,16-17,20,24H,6-7H2,(H,19,23)
InChIKeyGLYJRQGGIVAQIA-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.54
Rot. Bonds5

About N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide

N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide (PubChem CID 162881870) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide
PubChem CID162881870
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC NameN-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide
SMILESO=C(C=CC=CC=CC1(O)C=CC(=O)C2OC21)NC1=C(O)CCC1=O
InChIInChI=1S/C18H17NO6/c20-11-6-7-12(21)15(11)19-14(23)5-3-1-2-4-9-18(24)10-8-13(22)16-17(18)25-16/h1-5,8-10,16-17,20,24H,6-7H2,(H,19,23)
InChIKeyGLYJRQGGIVAQIA-UHFFFAOYSA-N
XLogP0.54
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide?
The IUPAC name of N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide (CID 162881870) is N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide?
The canonical SMILES for N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide is O=C(C=CC=CC=CC1(O)C=CC(=O)C2OC21)NC1=C(O)CCC1=O.
What is the InChIKey of N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide?
The InChIKey is GLYJRQGGIVAQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c20-11-6-7-12(21)15(11)19-14(23)5-3-1-2-4-9-18(24)10-8-13(22)16-17(18)25-16/h1-5,8-10,16-17,20,24H,6-7H2,(H,19,23).
What are the key properties of N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide?
N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide has a molecular weight of 343.34 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-oxocyclopenten-1-yl)-7-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 162881870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).