(5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1H,3H,5H,5aH,6H,11H,11aH-naphtho[2,3-e][1,3]dioxepin-8-ol

• ChemBase ID: 304187
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: c1(c(cc2c(c1)C[C@@H]1[C@@H]([C@H]2c2ccc(c(c2)OC)O)COC(OC1)(C)C)O)OC
• Canonical SMILES: COc1cc2C[C@H]3COC(OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)OC)O)(C)C
• InChI: InChI=1S/C23H28O6/c1-23(2)28-11-15-7-14-9-21(27-4)19(25)10-16(14)22(17(15)12-29-23)13-5-6-18(24)20(8-13)26-3/h5-6,8-10,15,17,22,24-25H,7,11-12H2,1-4H3/t15-,17-,22-/m0/s1
• InChIKey: SNCSNQKSYHFYSD-YHEJKZAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1H,3H,5H,5aH,6H,11H,11aH-naphtho[2,3-e][1,3]dioxepin-8-ol
• IUPAC Traditional name: (5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1H,5H,5aH,6H,11H,11aH-naphtho[2,3-e][1,3]dioxepin-8-ol
• Synonyms: Isolariciresinol 9,9'-acetonide

Database IDs

• CAS Number: 252333-71-4

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.4828432
• LogD (pH = 7.4): 3.481291
• Log P: 3.482863
• Molar Refractivity: 110.0796 cm^3
• Polarizability: 42.524837 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.838154
• H Acceptors: 6
• H Donor: 2

PROPERTIES

Physical Property

• Apperance: Powder