4-ethynyl-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene

• ChemBase ID: 119322
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#C)C
• Canonical SMILES: C#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C
• InChI: InChI=1S/C17H20O2/c1-5-17(4)11-10-13-15(19-17)12-8-6-7-9-14(12)18-16(13,2)3/h1,6-9,13,15H,10-11H2,2-4H3
• InChIKey: XJYIHLZPVJZAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-triene
• IUPAC Traditional name: 4-ethynyl-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-triene
• Synonyms: 2-ethynyl-2,5,5-trimethyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene

Database IDs

• PubChem SID: 162107499
• PubChem CID: 2832838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.355491
• LogD (pH = 7.4): 3.355491
• Log P: 3.355491
• Molar Refractivity: 74.8863 cm^3
• Polarizability: 29.397186 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds