(14S)-6,14-dimethyl-16-oxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaene-11,12-dione

• ChemBase ID: 304283
• Molecular Formular: C18H14O3
• Molecular Mass: 278.30196
• Monoisotopic Mass: 278.09429431
• SMILES: c1cc(c2c(c1)c1c(cc2)C(=O)C(=O)C2=C1OC[C@H]2C)C
• Canonical SMILES: C[C@@H]1COC2=C1C(=O)C(=O)c1c2c2cccc(c2cc1)C
• InChI: InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3/t10-/m1/s1
• InChIKey: KWKITVVBQQLHBB-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14S)-6,14-dimethyl-16-oxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(10),2,4,6,8,13(17)-hexaene-11,12-dione
• IUPAC Traditional name: (14S)-6,14-dimethyl-16-oxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(10),2,4,6,8,13(17)-hexaene-11,12-dione
• Synonyms: Dihydroisotanshinone II

Database IDs

• CAS Number: 260397-58-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3554683
• LogD (pH = 7.4): 3.3554683
• Log P: 3.3554683
• Molar Refractivity: 81.397 cm^3
• Polarizability: 31.682362 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red powder

Product Information

• Purity: 98.0