4-[(2S)-8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl]butyl acetate

• ChemBase ID: 185495
• Molecular Formular: C19H30O3
• Molecular Mass: 306.4397
• Monoisotopic Mass: 306.21949482
• SMILES: C12=CCCCC2C(OC2[C@H]1CCCC2)CCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCCC1OC2CCCC[C@H]2C2=CCCCC12
• InChI: InChI=1S/C19H30O3/c1-14(20)21-13-7-6-12-19-16-9-3-2-8-15(16)17-10-4-5-11-18(17)22-19/h8,16-19H,2-7,9-13H2,1H3/t16?,17-,18?,19?/m0/s1
• InChIKey: RTYPTTJEBODVCN-JRVPFXOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]butyl acetate
• IUPAC Traditional name: 4-[(2S)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]butyl acetate

Database IDs

• PubChem SID: 164241405
• PubChem CID: 16396313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.764334
• LogD (pH = 7.4): 3.764334
• Log P: 3.764334
• Molar Refractivity: 87.8627 cm^3
• Polarizability: 34.751087 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds