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: 126723
• Molecular Formular: C15H8O3
• Molecular Mass: 236.22222
• Monoisotopic Mass: 236.04734412
• SMILES: O=c1oc2ccccc2c2oc3c(cccc3)c12
• Canonical SMILES: O=c1oc2ccccc2c2c1c1ccccc1o2
• InChI: InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H
• InChIKey: JBIZUYWOIKFETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: coumestan
• Synonyms: Coumestan

Database IDs

• CAS Number: 479-12-9
• PubChem SID: 162221051
• PubChem CID: 638309
• Chemspider ID: 553855
• Wikipedia Title: Coumestan

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.004452
• LogD (pH = 7.4): 3.004452
• Log P: 3.004452
• Molar Refractivity: 65.6577 cm^3
• Polarizability: 27.554283 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187–188 °C