(1R,2R,8S,14S)-13-oxatetracyclo[6.4.1.12,6.01,8]tetradecan-14-ol

• ChemBase ID: 191743
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: [C@@]123[C@@](O1)(CC1[C@@H]([C@@H]2CCC1)O)CCCC3
• Canonical SMILES: O[C@H]1C2CCC[C@@H]1[C@@]13[C@](C2)(O3)CCCC1
• InChI: InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2/t9?,10-,11+,12+,13-/m1/s1
• InChIKey: OCNPBDJCVJYMKL-ZMBMDPTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8S,14S)-13-oxatetracyclo[6.4.1.1^2,^6.0^1,^8]tetradecan-14-ol
• IUPAC Traditional name: (1R,2R,8S,14S)-13-oxatetracyclo[6.4.1.1^2,^6.0^1,^8]tetradecan-14-ol

Database IDs

• PubChem SID: 164247653
• PubChem CID: 16397721

CALCULATED PROPERTIES

• Acid pKa: 14.594596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8755922
• LogD (pH = 7.4): 1.8755922
• Log P: 1.8755922
• Molar Refractivity: 56.9618 cm^3
• Polarizability: 23.070602 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds