6,14-dimethyl-12,16-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-17-one

• ChemBase ID: 304339
• Molecular Formular: C17H12O3
• Molecular Mass: 264.27538
• Monoisotopic Mass: 264.07864424
• SMILES: c1cc(c2c(c1)c1c(cc2)c2c(oc1=O)c(co2)C)C
• Canonical SMILES: Cc1cccc2c1ccc1c2c(=O)oc2c1occ2C
• InChI: InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-14(12)17(18)20-15-10(2)8-19-16(13)15/h3-8H,1-2H3
• InChIKey: VDYMGLBSIBHGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,14-dimethyl-12,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-17-one
• IUPAC Traditional name: 6,14-dimethyl-12,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-17-one
• Synonyms: Tanshinlactone

Database IDs

• CAS Number: 105351-70-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0018935
• LogD (pH = 7.4): 4.0018935
• Log P: 4.0018935
• Molar Refractivity: 75.8626 cm^3
• Polarizability: 31.068027 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5