(1S)-2-hydroxy-8-phenyltricyclo[7.3.1.02,7]tridecan-13-one

• ChemBase ID: 184371
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C12([C@H]3C(=O)C(C(C1CCCC2)c1ccccc1)CCC3)O
• Canonical SMILES: O=C1C2CCC[C@H]1C1(C(C2c2ccccc2)CCCC1)O
• InChI: InChI=1S/C19H24O2/c20-18-14-9-6-11-16(18)19(21)12-5-4-10-15(19)17(14)13-7-2-1-3-8-13/h1-3,7-8,14-17,21H,4-6,9-12H2/t14?,15?,16-,17?,19?/m1/s1
• InChIKey: HRLRAZZTFFAGBS-JXZPDBTISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240281
• PubChem CID: 16395953

CALCULATED PROPERTIES

• Acid pKa: 14.147834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8939362
• LogD (pH = 7.4): 3.8939362
• Log P: 3.8939362
• Molar Refractivity: 82.7869 cm^3
• Polarizability: 32.778297 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds