5-[(11R)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol

• ChemBase ID: 306132
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(cc3c(c1)cc(o3)c1cc(cc(c1)O)O)OC([C@@H](C2)O)(C)C
• Canonical SMILES: Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC([C@@H](C1)O)(C)C
• InChI: InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1
• InChIKey: QFUCSEIKNTUPPA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(11R)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(11R)-11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol
• Synonyms: Moracin P

Database IDs

• CAS Number: 102841-46-3

CALCULATED PROPERTIES

• Acid pKa: 8.816924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0412912
• LogD (pH = 7.4): 3.0252678
• Log P: 3.0414991
• Molar Refractivity: 88.6669 cm^3
• Polarizability: 36.56118 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder