3-(8a-hydroxy-2-oxo-octahydro-2H-1-benzopyran-4a-yl)propanoic acid

• ChemBase ID: 184214
• Molecular Formular: C12H18O5
• Molecular Mass: 242.26832
• Monoisotopic Mass: 242.11542368
• SMILES: C12(OC(=O)CCC1(CCC(=O)O)CCCC2)O
• Canonical SMILES: OC(=O)CCC12CCCCC2(O)OC(=O)CC1
• InChI: InChI=1S/C12H18O5/c13-9(14)3-7-11-5-1-2-6-12(11,16)17-10(15)4-8-11/h16H,1-8H2,(H,13,14)
• InChIKey: IIYRECQWHLPTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8a-hydroxy-2-oxo-octahydro-2H-1-benzopyran-4a-yl)propanoic acid
• IUPAC Traditional name: 3-(8a-hydroxy-2-oxo-hexahydro-1-benzopyran-4a-yl)propanoic acid

Database IDs

• PubChem SID: 164240124
• PubChem CID: 3850851

CALCULATED PROPERTIES

• Acid pKa: 4.2984877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18158473
• LogD (pH = 7.4): -1.5565832
• Log P: 1.4075439
• Molar Refractivity: 57.9655 cm^3
• Polarizability: 23.387842 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds