5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one

• ChemBase ID: 129172
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: Oc1cc2oc3c(c2cc1)c(=O)oc1c3cc(CC=C(C)C)c(O)c1
• Canonical SMILES: CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)C
• InChI: InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
• InChIKey: YABIJLLNNFURIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
• IUPAC Traditional name: psoralidin
• Synonyms: 3,9-Dihydroxy-2-prenylcoumestan; Psoralidin; Psoralidin

Database IDs

• CAS Number: 18642-23-4
• PubChem SID: 162223469
• PubChem CID: 5281806
• Wikipedia Title: Psoralidin

CALCULATED PROPERTIES

• Acid pKa: 6.919912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1097956
• LogD (pH = 7.4): 3.5246794
• Log P: 4.1258883
• Molar Refractivity: 93.8623 cm^3
• Polarizability: 37.681973 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder