(4R)-4-benzyl-3-[(2S)-2-(prop-2-en-1-yl)octanoyl]-1,3-oxazolidin-2-one

• ChemBase ID: 176043
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C1(=O)OC[C@H](N1C(=O)[C@H](CC=C)CCCCCC)Cc1ccccc1
• Canonical SMILES: C=CC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)CCCCCC
• InChI: InChI=1S/C21H29NO3/c1-3-5-6-10-14-18(11-4-2)20(23)22-19(16-25-21(22)24)15-17-12-8-7-9-13-17/h4,7-9,12-13,18-19H,2-3,5-6,10-11,14-16H2,1H3/t18-,19-/m1/s1
• InChIKey: NYIOEDUOZUIYCF-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-benzyl-3-[(2S)-2-(prop-2-en-1-yl)octanoyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4R)-4-benzyl-3-[(2S)-2-(prop-2-en-1-yl)octanoyl]-1,3-oxazolidin-2-one
• Synonyms: (4R)-3-[(2S)-1-Oxo-2-(2-propenyl)octyl]-4-(phenylmethyl)-2-oxazolidinone; (4R)-3-[(2S)-1-Oxo-2-(2-propenyl)octyl]-4-benzyl-2-oxazolidinone

Database IDs

• CAS Number: 548783-48-8
• PubChem SID: 164231953
• PubChem CID: 71751383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7541785
• LogD (pH = 7.4): 5.7541785
• Log P: 5.7541785
• Molar Refractivity: 99.0734 cm^3
• Polarizability: 38.9545 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Tetrahydrofuran
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - O858980

Arundic Acid intermediate.