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

• ChemBase ID: 306016
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)OC
• Canonical SMILES: COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O
• InChI: InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m0/s1
• InChIKey: LZMRDTLRSDRUSU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S)-16-methoxy-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-hexaen-1-ol
• IUPAC Traditional name: (1S,12S)-16-methoxy-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-hexaen-1-ol
• Synonyms: (-)-Pisatin; Pisatin

Database IDs

• CAS Number: 20186-22-5

CALCULATED PROPERTIES

• Acid pKa: 11.975074
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7808417
• LogD (pH = 7.4): 1.7808303
• Log P: 1.7808418
• Molar Refractivity: 77.935 cm^3
• Polarizability: 30.990623 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder