4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione

C16H15NO6 — CID 88948885

IUPAC4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(c2oc(CN3CCOCC3)cc(=O)c2O)=CC1=O
InChIInChI=1S/C16H15NO6/c18-12-2-1-10(7-13(12)19)16-15(21)14(20)8-11(23-16)9-17-3-5-22-6-4-17/h1-2,7-8,21H,3-6,9H2
InChIKeyHPXRYFWCHNMJIW-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.27
Rot. Bonds3

About 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione

4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 88948885) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione
PubChem CID88948885
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(c2oc(CN3CCOCC3)cc(=O)c2O)=CC1=O
InChIInChI=1S/C16H15NO6/c18-12-2-1-10(7-13(12)19)16-15(21)14(20)8-11(23-16)9-17-3-5-22-6-4-17/h1-2,7-8,21H,3-6,9H2
InChIKeyHPXRYFWCHNMJIW-UHFFFAOYSA-N
XLogP0.27
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione (CID 88948885) is 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione is O=C1C=CC(c2oc(CN3CCOCC3)cc(=O)c2O)=CC1=O.
What is the InChIKey of 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is HPXRYFWCHNMJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-12-2-1-10(7-13(12)19)16-15(21)14(20)8-11(23-16)9-17-3-5-22-6-4-17/h1-2,7-8,21H,3-6,9H2.
What are the key properties of 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione?
4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 317.30 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 88948885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).