[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl butanoate

• ChemBase ID: 186701
• Molecular Formular: C16H26O7
• Molecular Mass: 330.37344
• Monoisotopic Mass: 330.16785317
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCC)OC(O3)(C)C
• Canonical SMILES: CCCC(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C16H26O7/c1-6-7-10(17)18-8-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14-/m1/s1
• InChIKey: QCOXYZFUHMUEIC-FYGCWZCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl butanoate
• IUPAC Traditional name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl butanoate

Database IDs

• PubChem SID: 164242611
• PubChem CID: 13872033

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0585399
• LogD (pH = 7.4): 2.0585399
• Log P: 2.0585399
• Molar Refractivity: 78.7168 cm^3
• Polarizability: 32.377747 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds