2-{1,4-dioxaspiro[4.5]decan-8-yl}ethan-1-ol

• ChemBase ID: 180489
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(CC1CCC2(OCCO2)CC1)O
• Canonical SMILES: OCCC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C10H18O3/c11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h9,11H,1-8H2
• InChIKey: TXUGEISFHODXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxaspiro[4.5]decan-8-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1,4-dioxaspiro[4.5]decan-8-yl}ethanol
• Synonyms: 2-(1,4-Dioxa-spiro[4,5]dec-8-yl)-ethanol

Database IDs

• CAS Number: 135761-76-1
• PubChem SID: 164236399
• PubChem CID: 11805458

CALCULATED PROPERTIES

• Acid pKa: 17.086624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0432436
• LogD (pH = 7.4): 1.0432436
• Log P: 1.0432436
• Molar Refractivity: 49.5753 cm^3
• Polarizability: 19.715532 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true