2-[(3S)-2,3-bis(hydroxymethyl)cyclopent-1-en-1-yl]ethan-1-ol

• ChemBase ID: 305078
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C1(=C([C@H](CC1)CO)CO)CCO
• Canonical SMILES: OCCC1=C(CO)[C@H](CC1)CO
• InChI: InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1
• InChIKey: SNRXLUZYBRTVHL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,3-bis(hydroxymethyl)cyclopent-1-en-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S)-2,3-bis(hydroxymethyl)cyclopent-1-en-1-yl]ethanol
• Synonyms: Cerberidol

Database IDs

• CAS Number: 126594-64-7

CALCULATED PROPERTIES

• Acid pKa: 14.954317
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9969427
• LogD (pH = 7.4): -0.9969427
• Log P: -0.9969427
• Molar Refractivity: 47.3903 cm^3
• Polarizability: 18.212482 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil