(4S)-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase ID: 270615
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c12c(OCC[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1CCOc2c1cccc2
• InChI: InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2/t8-/m0/s1
• InChIKey: MGSHXMOLUWTMGP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC Traditional name: (4S)-3,4-dihydro-2H-1-benzopyran-4-ol
• Synonyms: (4S)-3,4-dihydro-2H-1-benzopyran-4-ol

Database IDs

• MDL Number: MFCD08458909
• PubChem SID: 164326525
• PubChem CID: 7058027

CALCULATED PROPERTIES

• Acid pKa: 14.162217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99642664
• LogD (pH = 7.4): 0.9964266
• Log P: 0.99642664
• Molar Refractivity: 41.9037 cm^3
• Polarizability: 16.410896 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%