(1S,10S)-14-methoxy-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,10-diol

• ChemBase ID: 306045
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)OC)O)O
• Canonical SMILES: COc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O
• InChI: InChI=1S/C16H14O5/c1-19-10-3-5-12-14(7-10)21-15-11-4-2-9(17)6-13(11)20-8-16(12,15)18/h2-7,15,17-18H,8H2,1H3/t15-,16+/m0/s1
• InChIKey: SXKBOSYKWYQHMV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,10-diol
• IUPAC Traditional name: (1S,10S)-14-methoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,10-diol
• Synonyms: 6a-Hydroxymedicarpin

Database IDs

• CAS Number: 61135-92-0

CALCULATED PROPERTIES

• Acid pKa: 9.4134655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8539903
• LogD (pH = 7.4): 1.8498788
• Log P: 1.854043
• Molar Refractivity: 74.149 cm^3
• Polarizability: 29.097136 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder