(1S,10S)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-5,10,14-triol

• ChemBase ID: 127591
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: O1c2c(ccc(O)c2)[C@@H]2Oc3cc(O)ccc3[C@]2(O)C1
• Canonical SMILES: Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
• InChIKey: QMXOFBXZEKTJIK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-5,10,14-triol
• IUPAC Traditional name: (1S,10S)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-5,10,14-triol
• Synonyms: Glycinol (pterocarpan)

Database IDs

• PubChem SID: 162221910
• PubChem CID: 129648
• Chemspider ID: 114790
• Wikipedia Title: Glycinol_(pterocarpan)

CALCULATED PROPERTIES

• Acid pKa: 9.104197
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7080415
• LogD (pH = 7.4): 1.6996621
• Log P: 1.708149
• Molar Refractivity: 69.6667 cm^3
• Polarizability: 27.194435 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true