(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),3,5,13,18-hexaen-19-ol

• ChemBase ID: 304141
• Molecular Formular: C22H26O6
• Molecular Mass: 386.43824
• Monoisotopic Mass: 386.17293855
• SMILES: c1(c(c2c(cc1OC)C[C@@H]([C@@H](Cc1c2c(c2c(c1)OCO2)O)C)C)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)cc2c1c1c(C[C@H]([C@H](C2)C)C)cc2c(c1O)OCO2
• InChI: InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
• InChIKey: PDDXWOMYBJCSQB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(12),2(7),3,5,13,18-hexaen-19-ol
• IUPAC Traditional name: (9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(12),2(7),3,5,13,18-hexaen-19-ol
• Synonyms: Gomisin M2

Database IDs

• CAS Number: 82425-45-4

CALCULATED PROPERTIES

• Acid pKa: 9.449413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4933696
• LogD (pH = 7.4): 4.4895883
• Log P: 4.4934177
• Molar Refractivity: 104.911 cm^3
• Polarizability: 42.06317 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder