(1S,2S,6S,10R,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

• ChemBase ID: 181975
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: [C@]12([C@@H]3[C@H]4OC(=O)C(=C)[C@@H]4CCC(=C)[C@@H]3CC2O1)C
• Canonical SMILES: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC1[C@]3(O1)C)OC(=O)C2=C
• InChI: InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10-,11?,12-,13-,15+/m0/s1
• InChIKey: MFXYIKGJSJSAJT-PCRCJPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,10R,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one
• IUPAC Traditional name: (1S,2S,6S,10R,14S)-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one

Database IDs

• PubChem SID: 164237885
• PubChem CID: 16395330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1580968
• LogD (pH = 7.4): 2.1580968
• Log P: 2.1580968
• Molar Refractivity: 65.7056 cm^3
• Polarizability: 26.421297 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds