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

• ChemBase ID: 306070
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c1(ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2CCC(C)(C)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2CCC(O)(C)C)O
• InChI: InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
• InChIKey: KSSHIKBOZWMDTR-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10R)-15-(3-hydroxy-3-methylbutyl)-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-hydroxy-3-methylbutyl)-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: Phaseollidin hydrate

Database IDs

• CAS Number: 76122-57-1

CALCULATED PROPERTIES

• Acid pKa: 9.29453
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0262918
• LogD (pH = 7.4): 3.0208797
• Log P: 3.0263612
• Molar Refractivity: 93.8077 cm^3
• Polarizability: 36.22484 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder