(1R,10R)-5-methoxy-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaen-14-ol

• ChemBase ID: 304971
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)OC
• Canonical SMILES: COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O
• InChI: InChI=1S/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1
• InChIKey: YHZDBBUEVZEOIY-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10R)-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaen-14-ol
• IUPAC Traditional name: (1R,10R)-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaen-14-ol
• Synonyms: 9-Hydroxy-3-methoxypterocarpan; Isomedicarpin

Database IDs

• CAS Number: 74560-05-7

CALCULATED PROPERTIES

• Acid pKa: 9.552923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.509185
• LogD (pH = 7.4): 2.5061986
• Log P: 2.5092235
• Molar Refractivity: 73.0611 cm^3
• Polarizability: 28.38174 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0