3-spiro[2.5]octan-2-ylpropane-1,1,1-triol

C11H20O3 — CID 54562283

IUPAC3-spiro[2.5]octan-2-ylpropane-1,1,1-triol
SMILESOC(O)(O)CCC1CC12CCCCC2
InChIInChI=1S/C11H20O3/c12-11(13,14)7-4-9-8-10(9)5-2-1-3-6-10/h9,12-14H,1-8H2
InChIKeyZRKFUCHGCGZKGX-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.37
Rot. Bonds3

About 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol

3-spiro[2.5]octan-2-ylpropane-1,1,1-triol (PubChem CID 54562283) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol.

Molecular Properties

Compound Name3-spiro[2.5]octan-2-ylpropane-1,1,1-triol
PubChem CID54562283
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-spiro[2.5]octan-2-ylpropane-1,1,1-triol
SMILESOC(O)(O)CCC1CC12CCCCC2
InChIInChI=1S/C11H20O3/c12-11(13,14)7-4-9-8-10(9)5-2-1-3-6-10/h9,12-14H,1-8H2
InChIKeyZRKFUCHGCGZKGX-UHFFFAOYSA-N
XLogP1.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol 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 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol?
The IUPAC name of 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol (CID 54562283) is 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol.
What is the SMILES notation for 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol?
The canonical SMILES for 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol is OC(O)(O)CCC1CC12CCCCC2.
What is the InChIKey of 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol?
The InChIKey is ZRKFUCHGCGZKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c12-11(13,14)7-4-9-8-10(9)5-2-1-3-6-10/h9,12-14H,1-8H2.
What are the key properties of 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol?
3-spiro[2.5]octan-2-ylpropane-1,1,1-triol has a molecular weight of 200.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[2.5]octan-2-ylpropane-1,1,1-triol is sourced from PubChem (CID 54562283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).