(1R,8R,9R,10S,15R)-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-triene-3,4,9,15-tetrol

• ChemBase ID: 304342
• Molecular Formular: C20H28O5
• Molecular Mass: 348.43332
• Monoisotopic Mass: 348.193674
• SMILES: C1CC([C@H]2[C@]3(C1)c1c([C@@H]([C@@H]2O)O[C@H]3O)cc(c(c1O)O)C(C)C)(C)C
• Canonical SMILES: O[C@H]1[C@H]2O[C@H]([C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O)O
• InChI: InChI=1S/C20H28O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-18,21-24H,5-7H2,1-4H3/t15-,16+,17-,18+,20-/m0/s1
• InChIKey: BIRAIVMEZFVLJK-VBRUWADQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8R,9R,10S,15R)-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^1,^1^0.0^2,^7]hexadeca-2(7),3,5-triene-3,4,9,15-tetrol
• IUPAC Traditional name: (1R,8R,9R,10S,15R)-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^1,^1^0.0^2,^7]hexadeca-2(7),3,5-triene-3,4,9,15-tetrol
• Synonyms: 6-Epidemethylesquirolin D

Database IDs

• CAS Number: 165074-00-0

CALCULATED PROPERTIES

• Acid pKa: 9.650941
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.2388585
• LogD (pH = 7.4): 3.2364745
• Log P: 3.238889
• Molar Refractivity: 93.7831 cm^3
• Polarizability: 36.92133 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder