[(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate

• ChemBase ID: 183277
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: C12([C@H](C3C(Oc4c(C3OC1)cccc4)(CC2C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C20H26O4/c1-12-9-19(4)17-13(2)20(12,10-22-14(3)21)11-23-18(17)15-7-5-6-8-16(15)24-19/h5-8,12-13,17-18H,9-11H2,1-4H3
• InChIKey: YMPPYMYJLCYPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl acetate
• IUPAC Traditional name: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl acetate

Database IDs

• PubChem SID: 164239187
• PubChem CID: 16395658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.878658
• LogD (pH = 7.4): 2.878658
• Log P: 2.878658
• Molar Refractivity: 90.0116 cm^3
• Polarizability: 36.05319 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds