(4S)-4-hydroxy-4-propyl-1H,3H,4H,6H,7H,8H,10H-pyrano[3,4-f]indolizine-3,6,10-trione

• ChemBase ID: 53299
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c12n(c(=O)c3c(c1)[C@@](C(=O)OC3)(O)CCC)CCC2=O
• Canonical SMILES: CCC[C@@]1(O)C(=O)OCc2c1cc1C(=O)CCn1c2=O
• InChI: InChI=1S/C14H15NO5/c1-2-4-14(19)9-6-10-11(16)3-5-15(10)12(17)8(9)7-20-13(14)18/h6,19H,2-5,7H2,1H3/t14-/m0/s1
• InChIKey: FWOMFOICWXBJSB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-4-propyl-1H,3H,4H,6H,7H,8H,10H-pyrano[3,4-f]indolizine-3,6,10-trione
• IUPAC Traditional name: (4S)-4-hydroxy-4-propyl-1H,7H,8H-pyrano[3,4-f]indolizine-3,6,10-trione
• Synonyms: (S)-4-Hydroxy-4-propyl-7,8-dihydro-1H-pyrano-[3,4-f]indolizine-3,6,10(4H)-trione

Database IDs

• CAS Number: 110351-94-5
• MDL Number: MFCD17011873
• PubChem SID: 162058062
• PubChem CID: 49758020

CALCULATED PROPERTIES

• Acid pKa: 11.7002945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.032231413
• LogD (pH = 7.4): -0.032252867
• Log P: -0.032231137
• Molar Refractivity: 70.3032 cm^3
• Polarizability: 26.621742 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%