12-oxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

• ChemBase ID: 107302
• Molecular Formular: C20H12O
• Molecular Mass: 268.30868
• Monoisotopic Mass: 268.088815
• SMILES: o1c2c(ccc3c2cccc3)c2c1c1c(cccc1)cc2
• Canonical SMILES: c1ccc2c(c1)c1oc3c(c1cc2)ccc1c3cccc1
• InChI: InChI=1S/C20H12O/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-12H
• InChIKey: YBJNAFSCQYGLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• IUPAC Traditional name: 12-oxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• Synonyms: DINAPHTHYLENE OXIDE

Database IDs

• CAS Number: 239-69-0
• PubChem SID: 162093234
• PubChem CID: 14094950

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1302004
• LogD (pH = 7.4): 5.1302004
• Log P: 5.1302004
• Molar Refractivity: 84.1272 cm^3
• Polarizability: 37.82531 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203276

MP Biomedicals Rare Chemical collection