1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C11H11NO6 — CID 171989585

IUPAC1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)C2C(C1=O)C1(O)C=CC2(CO)OC1=O
InChIInChI=1S/C11H11NO6/c1-12-7(14)5-6(8(12)15)11(17)3-2-10(5,4-13)18-9(11)16/h2-3,5-6,13,17H,4H2,1H3
InChIKeyRYPVIJZLLOOPRS-UHFFFAOYSA-N
MW253.21 g/mol
LogP-2.19
Rot. Bonds1

About 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 171989585) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID171989585
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)C2C(C1=O)C1(O)C=CC2(CO)OC1=O
InChIInChI=1S/C11H11NO6/c1-12-7(14)5-6(8(12)15)11(17)3-2-10(5,4-13)18-9(11)16/h2-3,5-6,13,17H,4H2,1H3
InChIKeyRYPVIJZLLOOPRS-UHFFFAOYSA-N
XLogP-2.19
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-2.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 171989585) is 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)C2C(C1=O)C1(O)C=CC2(CO)OC1=O.
What is the InChIKey of 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is RYPVIJZLLOOPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-12-7(14)5-6(8(12)15)11(17)3-2-10(5,4-13)18-9(11)16/h2-3,5-6,13,17H,4H2,1H3.
What are the key properties of 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 253.21 g/mol, XLogP of -2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 171989585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).