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

• ChemBase ID: 209572
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: [C@@]123[C@@](O1)(CC1C(=O)[C@H]2CCC1)CCCC3
• Canonical SMILES: O=C1C2CCC[C@H]1[C@@]13[C@](C2)(O3)CCCC1
• InChI: InChI=1S/C13H18O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-10H,1-8H2/t9?,10-,12+,13-/m1/s1
• InChIKey: DCWMFQNNBBMQRZ-AABPYCQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265482
• PubChem CID: 16402847

CALCULATED PROPERTIES

• Acid pKa: 17.707611
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5534706
• LogD (pH = 7.4): 2.5534706
• Log P: 2.5534706
• Molar Refractivity: 56.0843 cm^3
• Polarizability: 22.525465 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds