methyl 1,1,6-trimethyl-3-oxo-octahydro-1H-2-benzopyran-4-carboxylate

• ChemBase ID: 187637
• Molecular Formular: C14H22O4
• Molecular Mass: 254.32208
• Monoisotopic Mass: 254.15180918
• SMILES: C1(=O)C(C2C(C(O1)(C)C)CCC(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)OC(C2C1CC(C)CC2)(C)C
• InChI: InChI=1S/C14H22O4/c1-8-5-6-10-9(7-8)11(12(15)17-4)13(16)18-14(10,2)3/h8-11H,5-7H2,1-4H3
• InChIKey: OEAUBIXFHFHULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,1,6-trimethyl-3-oxo-octahydro-1H-2-benzopyran-4-carboxylate
• IUPAC Traditional name: methyl 1,1,6-trimethyl-3-oxo-hexahydro-4H-2-benzopyran-4-carboxylate

Database IDs

• PubChem SID: 164243547
• PubChem CID: 2952442

CALCULATED PROPERTIES

• Acid pKa: 12.420179
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.536267
• LogD (pH = 7.4): 2.536263
• Log P: 2.536267
• Molar Refractivity: 65.9955 cm^3
• Polarizability: 26.61833 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds