7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,10,14,16,18-octaen-17-ol

• ChemBase ID: 305592
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: c1(ccc2c(c1)OCc1c2oc2c1cc1c(c2)OC(C=C1)(C)C)O
• Canonical SMILES: Oc1ccc2c(c1)OCc1c2oc2c1cc1c(c2)OC(C=C1)(C)C
• InChI: InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3
• InChIKey: JKBQWLWECJXFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^4,^1^9]henicosa-1(13),2,4(9),5,10,14,16,18-octaen-17-ol
• IUPAC Traditional name: anhydrotuberosin
• Synonyms: Anhydrotuberosin

Database IDs

• CAS Number: 41347-49-3

CALCULATED PROPERTIES

• Acid pKa: 8.951774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8900573
• LogD (pH = 7.4): 3.8782687
• Log P: 3.89021
• Molar Refractivity: 91.3049 cm^3
• Polarizability: 37.065666 Å^3
• Polar Surface Area: 51.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder