(1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl 2-methylpropanoate

• ChemBase ID: 304687
• Molecular Formular: C20H30O6
• Molecular Mass: 366.4486
• Monoisotopic Mass: 366.20423868
• SMILES: C1[C@@]2([C@H](C[C@@H]3[C@@H]([C@@H](C[C@@](C1)(C)O2)OC(=O)C(C)C)C(=C)C(=O)O3)C)OC
• Canonical SMILES: CO[C@]12CC[C@@](O1)(C)C[C@H]([C@@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C)OC(=O)C(C)C
• InChI: InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3/t12-,14+,15+,16-,19-,20+/m0/s1
• InChIKey: SOLCYTMIFQPNDN-QXZAJCAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• IUPAC Traditional name: (1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• Synonyms: 3-O-Methyltirotundin

Database IDs

• CAS Number: 1021945-29-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3082778
• LogD (pH = 7.4): 3.3082778
• Log P: 3.3082778
• Molar Refractivity: 94.506 cm^3
• Polarizability: 38.100834 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil