(1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-6,11(16),12,14-tetraen-5-one

• ChemBase ID: 306018
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: C1(=O)CC[C@]2(C(=C1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)O[C@@H]1[C@H]2COC2=CC(=O)CC[C@]12O
• InChI: InChI=1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1
• InChIKey: XIJBDLYFYFZZDS-APHBMKBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-6,11(16),12,14-tetraen-5-one
• IUPAC Traditional name: (1R,2S,10R)-2-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-6,11(16),12,14-tetraen-5-one
• Synonyms: 1,11b-Dihydro-11b-hydroxymedicarpin

Database IDs

• CAS Number: 210537-04-5

CALCULATED PROPERTIES

• Acid pKa: 12.541787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69541776
• LogD (pH = 7.4): 0.69541466
• Log P: 0.6954178
• Molar Refractivity: 75.4247 cm^3
• Polarizability: 29.016884 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder