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

• ChemBase ID: 186513
• Molecular Formular: C30H52O6
• Molecular Mass: 508.73028
• Monoisotopic Mass: 508.37638938
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C30H52O6/c1-2-3-4-5-6-7-8-9-10-17-22-31-23-24-25-26(34-29(33-25)18-13-11-14-19-29)27-28(32-24)36-30(35-27)20-15-12-16-21-30/h24-28H,2-23H2,1H3/t24-,25+,26+,27-,28-/m1/s1
• InChIKey: AXSCNRMAPANNID-QBROEMLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242423
• PubChem CID: 16396602

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.505063
• LogD (pH = 7.4): 8.505063
• Log P: 8.505063
• Molar Refractivity: 139.243 cm^3
• Polarizability: 56.49858 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds