5-hydroxy-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185722
• Molecular Formular: C12H14N2O6
• Molecular Mass: 282.24936
• Monoisotopic Mass: 282.08518618
• SMILES: C1(C2=C(CC(CC2=O)(C)C)O)(C(=O)NC(=O)NC1=O)O
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(O)C1=C(O)CC(CC1=O)(C)C
• InChI: InChI=1S/C12H14N2O6/c1-11(2)3-5(15)7(6(16)4-11)12(20)8(17)13-10(19)14-9(12)18/h15,20H,3-4H2,1-2H3,(H2,13,14,17,18,19)
• InChIKey: AWJRIQFTTBMYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-hydroxy-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241632
• PubChem CID: 2998967

CALCULATED PROPERTIES

• Log P: -1.0305576
• Molar Refractivity: 65.5589 cm^3
• Polarizability: 25.194675 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.2641463
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0379516
• LogD (pH = 7.4): -1.4709272

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds