potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate

C24H23KO3 — CID 70392414

IUPACpotassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate
SMILESO=C([O-])c1c(C23CC4CC(CC(C4)C2)C3)ccc2c1Cc1ccccc1O2.[K+]
InChIInChI=1S/C24H24O3.K/c25-23(26)22-18-10-17-3-1-2-4-20(17)27-21(18)6-5-19(22)24-11-14-7-15(12-24)9-16(8-14)13-24;/h1-6,14-16H,7-13H2,(H,25,26);/q;+1/p-1
InChIKeyAPKJAEDPPCMVOC-UHFFFAOYSA-M
MW398.54 g/mol
LogP1.22
Rot. Bonds2

About potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate

potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate (PubChem CID 70392414) has the molecular formula C24H23KO3 and a molecular weight of 398.54 g/mol. Its IUPAC name is potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate.

Molecular Properties

Compound Namepotassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate
PubChem CID70392414
Molecular FormulaC24H23KO3
Molecular Weight398.54 g/mol
Exact Mass398.13
IUPAC Namepotassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate
SMILESO=C([O-])c1c(C23CC4CC(CC(C4)C2)C3)ccc2c1Cc1ccccc1O2.[K+]
InChIInChI=1S/C24H24O3.K/c25-23(26)22-18-10-17-3-1-2-4-20(17)27-21(18)6-5-19(22)24-11-14-7-15(12-24)9-16(8-14)13-24;/h1-6,14-16H,7-13H2,(H,25,26);/q;+1/p-1
InChIKeyAPKJAEDPPCMVOC-UHFFFAOYSA-M
XLogP1.22
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze potassium 2-(1-adamantyl)-9H-xanthene-1-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 2-(1-adamantyl)-9H-xanthene-1-carboxylate?
The IUPAC name of potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate (CID 70392414) is potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate.
What is the SMILES notation for potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate?
The canonical SMILES for potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate is O=C([O-])c1c(C23CC4CC(CC(C4)C2)C3)ccc2c1Cc1ccccc1O2.[K+].
What is the InChIKey of potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate?
The InChIKey is APKJAEDPPCMVOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24O3.K/c25-23(26)22-18-10-17-3-1-2-4-20(17)27-21(18)6-5-19(22)24-11-14-7-15(12-24)9-16(8-14)13-24;/h1-6,14-16H,7-13H2,(H,25,26);/q;+1/p-1.
What are the key properties of potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate?
potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate is sourced from PubChem (CID 70392414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).