2-{2-[(7R,9R)-8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl]phenoxy}acetic acid amine

• ChemBase ID: 187662
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: [C@H]1(O[C@H]2C(C3=CCCCC13)CCCC2)c1c(OCC(=O)O)cccc1.N
• Canonical SMILES: OC(=O)COc1ccccc1[C@@H]1O[C@@H]2CCCCC2C2=CCCCC12.N
• InChI: InChI=1S/C21H26O4.H3N/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21;/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23);1H3/t15?,16?,19-,21-;/m1./s1
• InChIKey: DVZFKKLKHKAVAS-VIMVDCEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(7R,9R)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]phenoxy}acetic acid amine
• IUPAC Traditional name: 2-[(7R,9R)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]phenoxyacetic acid amine

Database IDs

• PubChem SID: 164243572
• PubChem CID: 52993532

CALCULATED PROPERTIES

• Acid pKa: 3.686013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2238858
• LogD (pH = 7.4): 0.7251503
• Log P: 4.036205
• Molar Refractivity: 95.4683 cm^3
• Polarizability: 37.39774 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH3
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds