(1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaene-1,16-diol

• ChemBase ID: 306053
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)O
• Canonical SMILES: Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O
• InChI: InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m0/s1
• InChIKey: GLMPLZUBQDAZEN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,13,15,17-hexaene-1,16-diol
• IUPAC Traditional name: (1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,13,15,17-hexaene-1,16-diol
• Synonyms: 6a-Hydroxymaackiain

Database IDs

• CAS Number: 61218-44-8

CALCULATED PROPERTIES

• Acid pKa: 9.413307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6348951
• LogD (pH = 7.4): 1.630782
• Log P: 1.6349478
• Molar Refractivity: 73.4527 cm^3
• Polarizability: 29.09291 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder