(1S)-8-(furan-2-yl)-2-hydroxytricyclo[7.3.1.02,7]tridecan-13-one

• ChemBase ID: 188189
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: C12([C@H]3C(=O)C(C(C1CCCC2)c1occc1)CCC3)O
• Canonical SMILES: O=C1C2CCC[C@H]1C1(C(C2c2ccco2)CCCC1)O
• InChI: InChI=1S/C17H22O3/c18-16-11-5-3-7-13(16)17(19)9-2-1-6-12(17)15(11)14-8-4-10-20-14/h4,8,10-13,15,19H,1-3,5-7,9H2/t11?,12?,13-,15?,17?/m1/s1
• InChIKey: QPQZNVFFBICMTO-HVOONDTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-8-(furan-2-yl)-2-hydroxytricyclo[7.3.1.0^2,^7]tridecan-13-one
• IUPAC Traditional name: (1S)-8-(furan-2-yl)-2-hydroxytricyclo[7.3.1.0^2,^7]tridecan-13-one

Database IDs

• PubChem SID: 164244099
• PubChem CID: 16396998

CALCULATED PROPERTIES

• Acid pKa: 14.1441965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.876229
• LogD (pH = 7.4): 2.876229
• Log P: 2.876229
• Molar Refractivity: 75.2548 cm^3
• Polarizability: 29.641972 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds