1H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,11H,13aH-cyclododeca[c]furan

• ChemBase ID: 119307
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: O1CC2C=CCCCCCCCCC2C1
• Canonical SMILES: C1CCCC=CC2C(CCCC1)COC2
• InChI: InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2/b9-7+
• InChIKey: QQPBNXSJUXIDLT-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,11H,13aH-cyclododeca[c]furan
• IUPAC Traditional name: 1H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,11H,13aH-cyclododeca[c]furan
• Synonyms: (E)-1,3,3a,4,5,6,7,8,9,10,11,13a-dodecahydrocyclododeca[c]furan

Database IDs

• PubChem SID: 162107489
• PubChem CID: 5750515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9911942
• LogD (pH = 7.4): 3.9911942
• Log P: 3.9911942
• Molar Refractivity: 65.6191 cm^3
• Polarizability: 25.530487 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds