spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]

• ChemBase ID: 238312
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C12(C3C4C5C1C1C5C(C3C1)C4)OC2
• Canonical SMILES: C1C2C3C4C1C1C2CC3C4C21OC2
• InChI: InChI=1S/C12H14O/c1-4-5-2-6-8(4)9-7(1)10(5)12(3-13-12)11(6)9/h4-11H,1-3H2
• InChIKey: ZYGOBDOCEWVODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[oxirane-2,8'-pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane]
• IUPAC Traditional name: spiro[oxirane-2,8'-pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane]
• Synonyms: spiro[oxirane-2,8'-pentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane]

Database IDs

• MDL Number: MFCD20264554
• PubChem SID: 164294222
• PubChem CID: 71756143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.93951434
• LogD (pH = 7.4): 0.93951434
• Log P: 0.93951434
• Molar Refractivity: 47.1703 cm^3
• Polarizability: 19.150373 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%