(1R,2R,13E)-13-(hydroxyimino)tricyclo[7.3.1.02,7]tridecan-2-ol

• ChemBase ID: 192779
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: [C@]12([C@H]3/C(=N/O)/C(CC1CCCC2)CCC3)O
• Canonical SMILES: O/N=C/1\C2CCC[C@H]1[C@@]1(C(C2)CCCC1)O
• InChI: InChI=1S/C13H21NO2/c15-13-7-2-1-5-10(13)8-9-4-3-6-11(13)12(9)14-16/h9-11,15-16H,1-8H2/b14-12+/t9?,10?,11-,13-/m1/s1
• InChIKey: PEDZZUSWXHDLGV-LEDCTCCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,13E)-13-(hydroxyimino)tricyclo[7.3.1.0^2,^7]tridecan-2-ol
• IUPAC Traditional name: (1R,2R,13E)-13-(hydroxyimino)tricyclo[7.3.1.0^2,^7]tridecan-2-ol

Database IDs

• PubChem SID: 164248689
• PubChem CID: 16397915

CALCULATED PROPERTIES

• Acid pKa: 10.985139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4825914
• LogD (pH = 7.4): 2.4824805
• Log P: 2.482593
• Molar Refractivity: 61.965 cm^3
• Polarizability: 24.528915 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds