(4R,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidin-2-one

• ChemBase ID: 208077
• Molecular Formular: C17H22NO2P
• Molecular Mass: 303.335841
• Monoisotopic Mass: 303.13881558
• SMILES: P1(=O)(N([C@@H]([C@H](O1)c1ccccc1)C)C)C(=C=C(C)C)C=C
• Canonical SMILES: C=CC(=C=C(C)C)P1(=O)O[C@@H]([C@H](N1C)C)c1ccccc1
• InChI: InChI=1S/C17H22NO2P/c1-6-16(12-13(2)3)21(19)18(5)14(4)17(20-21)15-10-8-7-9-11-15/h6-11,14,17H,1H2,2-5H3/t14-,17+,21?/m1/s1
• InChIKey: YWOMHXTZWJXYGH-CFNJBXRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ^5-oxazaphospholidin-2-one
• IUPAC Traditional name: (4R,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ^5-oxazaphospholidin-2-one

Database IDs

• PubChem SID: 164263987
• PubChem CID: 7093145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1544325
• LogD (pH = 7.4): 3.1544325
• Log P: 3.1544325
• Molar Refractivity: 88.2557 cm^3
• Polarizability: 33.92475 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds