5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-ol

• ChemBase ID: 306082
• Molecular Formular: C16H10O5
• Molecular Mass: 282.2476
• Monoisotopic Mass: 282.05282342
• SMILES: c1(ccc2c(c1)OCc1c2oc2c1cc1c(c2)OCO1)O
• Canonical SMILES: Oc1ccc2c(c1)OCc1c2oc2c1cc1c(c2)OCO1
• InChI: InChI=1S/C16H10O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,17H,6-7H2
• InChIKey: XCDMHEXDCIXKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-ol
• IUPAC Traditional name: 5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-ol
• Synonyms: 3-Hydroxy-8,9-methylenedioxypterocarpene

Database IDs

• CAS Number: 59901-98-3

CALCULATED PROPERTIES

• Acid pKa: 8.953938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6126683
• LogD (pH = 7.4): 2.6009371
• Log P: 2.61282
• Molar Refractivity: 72.6784 cm^3
• Polarizability: 30.505077 Å^3
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder