6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one

C21H24NO7P — CID 89457464

IUPAC6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one
SMILESCP(C)(=O)OCCOc1ccc2c(=O)c3c(O)cc(N4CCOCC4)cc3oc2c1
InChIInChI=1S/C21H24NO7P/c1-30(2,25)28-10-9-27-15-3-4-16-18(13-15)29-19-12-14(22-5-7-26-8-6-22)11-17(23)20(19)21(16)24/h3-4,11-13,23H,5-10H2,1-2H3
InChIKeyGWSIFOLLAUCADY-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.42
Rot. Bonds6

About 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one

6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one (PubChem CID 89457464) has the molecular formula C21H24NO7P and a molecular weight of 433.40 g/mol. Its IUPAC name is 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one.

Molecular Properties

Compound Name6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one
PubChem CID89457464
Molecular FormulaC21H24NO7P
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one
SMILESCP(C)(=O)OCCOc1ccc2c(=O)c3c(O)cc(N4CCOCC4)cc3oc2c1
InChIInChI=1S/C21H24NO7P/c1-30(2,25)28-10-9-27-15-3-4-16-18(13-15)29-19-12-14(22-5-7-26-8-6-22)11-17(23)20(19)21(16)24/h3-4,11-13,23H,5-10H2,1-2H3
InChIKeyGWSIFOLLAUCADY-UHFFFAOYSA-N
XLogP3.42
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one?
The IUPAC name of 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one (CID 89457464) is 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one.
What is the SMILES notation for 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one?
The canonical SMILES for 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one is CP(C)(=O)OCCOc1ccc2c(=O)c3c(O)cc(N4CCOCC4)cc3oc2c1.
What is the InChIKey of 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one?
The InChIKey is GWSIFOLLAUCADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO7P/c1-30(2,25)28-10-9-27-15-3-4-16-18(13-15)29-19-12-14(22-5-7-26-8-6-22)11-17(23)20(19)21(16)24/h3-4,11-13,23H,5-10H2,1-2H3.
What are the key properties of 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one?
6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one has a molecular weight of 433.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-dimethylphosphoryloxyethoxy)-1-hydroxy-3-morpholin-4-ylxanthen-9-one is sourced from PubChem (CID 89457464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).