(3aS,8aS)-3a,8a-dihydroxy-1,3-dimethyl-1H,2H,3H,3aH,8H,8aH-indeno[1,2-d]imidazolidine-2,8-dione

• ChemBase ID: 184186
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: [C@@]12([C@](N(C(=O)N1C)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: O=C1N(C)[C@@]2([C@@](N1C)(O)c1c(C2=O)cccc1)O
• InChI: InChI=1S/C12H12N2O4/c1-13-10(16)14(2)12(18)9(15)7-5-3-4-6-8(7)11(12,13)17/h3-6,17-18H,1-2H3/t11-,12+/m0/s1
• InChIKey: OCRUWUQNJDFMRO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,8aS)-3a,8a-dihydroxy-1,3-dimethyl-1H,2H,3H,3aH,8H,8aH-indeno[1,2-d]imidazolidine-2,8-dione
• IUPAC Traditional name: (3aS,8aS)-3a,8a-dihydroxy-1,3-dimethylindeno[1,2-d]imidazolidine-2,8-dione

Database IDs

• PubChem SID: 164240096
• PubChem CID: 746720

CALCULATED PROPERTIES

• Acid pKa: 9.723673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3873137
• LogD (pH = 7.4): 0.38528523
• Log P: 0.38733962
• Molar Refractivity: 61.6419 cm^3
• Polarizability: 23.643404 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds