(1S,2R,6S,7S)-tricyclo[5.2.1.02,6]dec-3-en-8-yl propanoate

• ChemBase ID: 121629
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: [C@H]12C(C[C@H]([C@H]3[C@@H]1CC=C3)C2)OC(=O)CC
• Canonical SMILES: CCC(=O)OC1C[C@H]2C[C@@H]1[C@@H]1[C@H]2C=CC1
• InChI: InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3/t8-,9-,10-,11-,12?/m0/s1
• InChIKey: BLBJUGKATXCWET-IUCLWQNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6S,7S)-tricyclo[5.2.1.0^2,^6]dec-3-en-8-yl propanoate
• IUPAC Traditional name: (1S,2R,6S,7S)-tricyclo[5.2.1.0^2,^6]dec-3-en-8-yl propanoate
• Synonyms: (3aR,4S,7S,7aS)-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl propionate

Database IDs

• PubChem SID: 162215982
• PubChem CID: 16394724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3590114
• LogD (pH = 7.4): 2.3590114
• Log P: 2.3590114
• Molar Refractivity: 58.6835 cm^3
• Polarizability: 23.008783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true