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

• ChemBase ID: 304055
• 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)OC)C)C)O)OC
• Canonical SMILES: COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1
• InChI: InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
• InChIKey: OGJPBGDUYKEQLA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10R)-4,5,19-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-3-ol
• IUPAC Traditional name: (9S,10R)-4,5,19-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-3-ol
• Synonyms: R(+)-Gomisin M1

Database IDs

• CAS Number: 82467-50-3

CALCULATED PROPERTIES

• Acid pKa: 9.60826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4933844
• LogD (pH = 7.4): 4.490757
• 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

Product Information

• Purity: 99.0