3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one

C21H24O8 — CID 86228251

IUPAC3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
SMILESCOCCOCOc1ccc2c(=O)c3ccc(OCOCCOC)cc3oc2c1
InChIInChI=1S/C21H24O8/c1-23-7-9-25-13-27-15-3-5-17-19(11-15)29-20-12-16(4-6-18(20)21(17)22)28-14-26-10-8-24-2/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyJLRAXURSFQMUNA-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.94
Rot. Bonds12

About 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one

3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one (PubChem CID 86228251) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
PubChem CID86228251
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
SMILESCOCCOCOc1ccc2c(=O)c3ccc(OCOCCOC)cc3oc2c1
InChIInChI=1S/C21H24O8/c1-23-7-9-25-13-27-15-3-5-17-19(11-15)29-20-12-16(4-6-18(20)21(17)22)28-14-26-10-8-24-2/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyJLRAXURSFQMUNA-UHFFFAOYSA-N
XLogP2.94
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(diethylamino)ethoxy]-6-ethoxyxanthen-9-one
CID 154225288
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577
3-[2-(diethylamino)ethoxy]-6-[2-[ethyl(methyl)amino]ethoxy]xanthen-9-one
CID 142069060
2,6-bis[2-(dimethylamino)ethoxy]xanthen-9-one
CID 57439560
2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 163381475
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
4-(2-methoxyethoxymethoxy)phenol
CID 21223145
6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 141090220
sodium 7-(methoxymethoxy)-2-oxochromen-4-olate
CID 23717345
3-(3-iodopropoxy)xanthen-9-one
CID 10643472
2,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 10065831

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one?
The IUPAC name of 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one (CID 86228251) is 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one.
What is the SMILES notation for 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one?
The canonical SMILES for 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one is COCCOCOc1ccc2c(=O)c3ccc(OCOCCOC)cc3oc2c1.
What is the InChIKey of 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one?
The InChIKey is JLRAXURSFQMUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-23-7-9-25-13-27-15-3-5-17-19(11-15)29-20-12-16(4-6-18(20)21(17)22)28-14-26-10-8-24-2/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one?
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one has a molecular weight of 404.42 g/mol, XLogP of 2.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one is sourced from PubChem (CID 86228251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).