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

• ChemBase ID: 187498
• Molecular Formular: C17H30O6
• Molecular Mass: 330.4165
• Monoisotopic Mass: 330.20423868
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)C(O[C@@H]1OC(O2)(C)C)COCCCCC
• Canonical SMILES: CCCCCOCC1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C17H30O6/c1-6-7-8-9-18-10-11-12-13(21-16(2,3)20-12)14-15(19-11)23-17(4,5)22-14/h11-15H,6-10H2,1-5H3/t11?,12-,13-,14+,15+/m0/s1
• InChIKey: YXQZBJANBHTDQQ-SCXOTVEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243408
• PubChem CID: 16396835

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8839042
• LogD (pH = 7.4): 2.8839042
• Log P: 2.8839042
• Molar Refractivity: 83.5632 cm^3
• Polarizability: 34.07442 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds