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

• ChemBase ID: 184677
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: [C@@]123[C@@](O1)(CC1[C@@H](C2CCC1)N)CCCC3
• Canonical SMILES: N[C@H]1C2CCCC1[C@@]13[C@](C2)(O3)CCCC1
• InChI: InChI=1S/C13H21NO/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11H,1-8,14H2/t9?,10?,11-,12-,13+/m0/s1
• InChIKey: KIMRBDOUXSWHTI-KAKVVRBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240587
• PubChem CID: 16396050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2591628
• LogD (pH = 7.4): -0.9712491
• Log P: 1.7687105
• Molar Refractivity: 58.6193 cm^3
• Polarizability: 23.977259 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds