(9R)-9,15-bis(acetyloxy)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-3-yl acetate

• ChemBase ID: 305444
• Molecular Formular: C27H32O8
• Molecular Mass: 484.53818
• Monoisotopic Mass: 484.20971798
• SMILES: c12c3cc(ccc3OC(=O)C)CC[C@@H](CCCCc(c(c(c1OC)OC)OC(=O)C)c2)OC(=O)C
• Canonical SMILES: COc1c2cc(c(c1OC)OC(=O)C)CCCC[C@H](CCc1cc2c(cc1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H32O8/c1-16(28)33-21-9-7-6-8-20-15-23(26(31-4)27(32-5)25(20)35-18(3)30)22-14-19(10-12-21)11-13-24(22)34-17(2)29/h11,13-15,21H,6-10,12H2,1-5H3/t21-/m1/s1
• InChIKey: BNBXVUFQYVWVAG-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-9,15-bis(acetyloxy)-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-3-yl acetate
• IUPAC Traditional name: (9R)-9,15-bis(acetyloxy)-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-3-yl acetate
• Synonyms: Myricanol triacetate

Database IDs

• CAS Number: 34509-52-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.360018
• LogD (pH = 7.4): 4.360018
• Log P: 4.360018
• Molar Refractivity: 128.4916 cm^3
• Polarizability: 51.710434 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder