potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate

C18H15KO6 — CID 23702032

IUPACpotassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate
SMILESCC(O)c1cc(C(C)O)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1.[K+]
InChIInChI=1S/C18H16O6.K/c1-8(19)11-6-12(9(2)20)17-14(7-11)16(21)13-5-10(18(22)23)3-4-15(13)24-17;/h3-9,19-20H,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyNPSDWCVIOILEAK-UHFFFAOYSA-M
MW366.41 g/mol
LogP-1.58
Rot. Bonds3

About potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate

potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate (PubChem CID 23702032) has the molecular formula C18H15KO6 and a molecular weight of 366.41 g/mol. Its IUPAC name is potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate.

Molecular Properties

Compound Namepotassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate
PubChem CID23702032
Molecular FormulaC18H15KO6
Molecular Weight366.41 g/mol
Exact Mass366.05
IUPAC Namepotassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate
SMILESCC(O)c1cc(C(C)O)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1.[K+]
InChIInChI=1S/C18H16O6.K/c1-8(19)11-6-12(9(2)20)17-14(7-11)16(21)13-5-10(18(22)23)3-4-15(13)24-17;/h3-9,19-20H,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyNPSDWCVIOILEAK-UHFFFAOYSA-M
XLogP-1.58
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate?
The IUPAC name of potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate (CID 23702032) is potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate.
What is the SMILES notation for potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate?
The canonical SMILES for potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate is CC(O)c1cc(C(C)O)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1.[K+].
What is the InChIKey of potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate?
The InChIKey is NPSDWCVIOILEAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16O6.K/c1-8(19)11-6-12(9(2)20)17-14(7-11)16(21)13-5-10(18(22)23)3-4-15(13)24-17;/h3-9,19-20H,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate?
potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate has a molecular weight of 366.41 g/mol, XLogP of -1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5,7-bis(1-hydroxyethyl)-9-oxoxanthene-2-carboxylate is sourced from PubChem (CID 23702032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).