(1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one

• ChemBase ID: 305650
• Molecular Formular: C22H26O6
• Molecular Mass: 386.43824
• Monoisotopic Mass: 386.17293855
• SMILES: C1=C(C(=O)C=C2[C@@]31C[C@H](C[C@@H]([C@H]3C)c1cc(c(c(c1)OC)OC)OC)O2)OC
• Canonical SMILES: COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H26O6/c1-12-15(13-6-17(24-2)21(27-5)18(7-13)25-3)8-14-10-22(12)11-19(26-4)16(23)9-20(22)28-14/h6-7,9,11-12,14-15H,8,10H2,1-5H3/t12-,14+,15+,22-/m1/s1
• InChIKey: JXWKCIXVIBYKKR-IRJBIMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.0^1,^6]dodeca-2,5-dien-4-one
• IUPAC Traditional name: (1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.0^1,^6]dodeca-2,5-dien-4-one
• Synonyms: Denudatone; Maglifloenone

Database IDs

• CAS Number: 82427-77-8

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3437247
• LogD (pH = 7.4): 2.3437247
• Log P: 2.3437247
• Molar Refractivity: 106.8106 cm^3
• Polarizability: 40.557404 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder