6-hydroxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),2(10),4(9),5,7,13,15,19-octaen-11-one

• ChemBase ID: 129021
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: Oc1cc2oc3c(c(=O)oc4c5C=CC(C)(C)Oc5ccc34)c2cc1
• Canonical SMILES: Oc1ccc2c(c1)oc1c2c(=O)oc2c1ccc1c2C=CC(O1)(C)C
• InChI: InChI=1S/C20H14O5/c1-20(2)8-7-12-14(25-20)6-5-13-17(12)24-19(22)16-11-4-3-10(21)9-15(11)23-18(13)16/h3-9,21H,1-2H3
• InChIKey: SPBFWPDNBGDCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-1(21),2(10),4(9),5,7,13,15,19-octaen-11-one
• IUPAC Traditional name: plicadin
• Synonyms: Plicadin

Database IDs

• PubChem SID: 162223322
• PubChem CID: 10980538
• Wikipedia Title: Plicadin

CALCULATED PROPERTIES

• Acid pKa: 9.106769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6014035
• LogD (pH = 7.4): 3.5931184
• Log P: 3.60151
• Molar Refractivity: 92.032 cm^3
• Polarizability: 37.100018 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true