oxolan-2-ylmethyl (3aS,6aS)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

• ChemBase ID: 190472
• Molecular Formular: C18H19N3O6
• Molecular Mass: 373.35996
• Monoisotopic Mass: 373.12738534
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)OCC1OCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)OCC1CCCO1
• InChI: InChI=1S/C18H19N3O6/c1-25-11-5-2-4-10(8-11)21-16(22)13-14(17(21)23)19-20-15(13)18(24)27-9-12-6-3-7-26-12/h2,4-5,8,12-14,19H,3,6-7,9H2,1H3/t12?,13-,14-/m0/s1
• InChIKey: JFSNGQDCCGHJFF-TTZKSVMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl (3aS,6aS)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
• IUPAC Traditional name: oxolan-2-ylmethyl (3aS,6aS)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

Database IDs

• PubChem SID: 164246382
• PubChem CID: 16397533

CALCULATED PROPERTIES

• Acid pKa: 6.4555182
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2502381
• LogD (pH = 7.4): 0.33289856
• Log P: 1.2954872
• Molar Refractivity: 102.026 cm^3
• Polarizability: 35.927616 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds