6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,2'-[1,3]dioxolane]-9-one

• ChemBase ID: 248276
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C12(c3c(C(=O)CCC2)cccc3)OCCO1
• Canonical SMILES: O=C1CCCC2(c3c1cccc3)OCCO2
• InChI: InChI=1S/C13H14O3/c14-12-6-3-7-13(15-8-9-16-13)11-5-2-1-4-10(11)12/h1-2,4-5H,3,6-9H2
• InChIKey: YTLZIHUJDGTWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,2'-[1,3]dioxolane]-9-one
• IUPAC Traditional name: 7,8-dihydro-6H-spiro[-benzo[7]annulene-5,2'-[1,3]dioxolane]-9-one
• Synonyms: 6,7,8,9-tetrahydrospiro[-benzo[7]annulene-5,2'-[1,3]dioxolane]-9-one

Database IDs

• PubChem SID: 164304186
• PubChem CID: 11321923

CALCULATED PROPERTIES

• Acid pKa: 16.017006
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1912248
• LogD (pH = 7.4): 2.1912248
• Log P: 2.1912248
• Molar Refractivity: 59.5543 cm^3
• Polarizability: 23.191153 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: null%