1,3-dioxa-2-plumbacyclohept-5-ene-4,7-dione

• ChemBase ID: 109481
• Molecular Formular: C4H2O4Pb
• Molecular Mass: 321.25628
• Monoisotopic Mass: 321.97196054
• SMILES: O=C1O[Pb]OC(=O)C=C1
• Canonical SMILES: O=C1O[Pb]OC(=O)C=C1
• InChI: InChI=1S/C4H4O4.Pb/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-
• InChIKey: JJWLMSCSLRJSAN-ODZAUARKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-plumbacyclohept-5-ene-4,7-dione
• IUPAC Traditional name: 1,3-dioxa-2-plumbacyclohept-5-ene-4,7-dione
• Synonyms: LEAD MALEATE

Database IDs

• CAS Number: 28957-52-0
• PubChem SID: 162095220
• PubChem CID: 16701013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.063
• LogD (pH = 7.4): 0.063
• Log P: 0.063
• Molar Refractivity: 24.3518 cm^3
• Polarizability: 17.515047 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211205

MP Biomedicals Rare Chemical collection