(1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

• ChemBase ID: 304629
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C
• InChI: InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
• InChIKey: OFWYIUYVHYPQNX-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
• IUPAC Traditional name: (1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
• Synonyms: 3,9-Dihydroxy-10-prenylpterocarpan; Phaseollidin

Database IDs

• CAS Number: 37831-70-2

CALCULATED PROPERTIES

• Acid pKa: 9.087968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.091785
• LogD (pH = 7.4): 4.0830884
• Log P: 4.0918965
• Molar Refractivity: 92.8216 cm^3
• Polarizability: 35.42438 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0