3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C18H19NO6 — CID 2880151

IUPAC3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(CC(O)COc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C18H19NO6/c20-11(9-24-12-4-2-1-3-5-12)8-19-10-18-7-6-13(25-18)14(17(22)23)15(18)16(19)21/h1-7,11,13-15,20H,8-10H2,(H,22,23)
InChIKeyWJMFRDZHECKMQO-UHFFFAOYSA-N
MW345.35 g/mol
LogP0.29
Rot. Bonds6

About 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 2880151) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID2880151
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(CC(O)COc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C18H19NO6/c20-11(9-24-12-4-2-1-3-5-12)8-19-10-18-7-6-13(25-18)14(17(22)23)15(18)16(19)21/h1-7,11,13-15,20H,8-10H2,(H,22,23)
InChIKeyWJMFRDZHECKMQO-UHFFFAOYSA-N
XLogP0.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 2880151) is 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(CN(CC(O)COc4ccccc4)C(=O)C13)O2.
What is the InChIKey of 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is WJMFRDZHECKMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c20-11(9-24-12-4-2-1-3-5-12)8-19-10-18-7-6-13(25-18)14(17(22)23)15(18)16(19)21/h1-7,11,13-15,20H,8-10H2,(H,22,23).
What are the key properties of 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-phenoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 2880151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).