sodium (3S,6S)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxylate

• ChemBase ID: 192935
• Molecular Formular: C11H15NaO3
• Molecular Mass: 218.22477
• Monoisotopic Mass: 218.09188862
• SMILES: [C@@]12(C3([C@@](C(C2)CC3)(CO1)C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@]12OC[C@]3(C2(C)CCC3C1)C.[Na+]
• InChI: InChI=1S/C11H16O3.Na/c1-9-6-14-11(8(12)13)5-7(9)3-4-10(9,11)2;/h7H,3-6H2,1-2H3,(H,12,13);/q;+1/p-1/t7?,9-,10?,11-;/m1./s1
• InChIKey: ISHFYRWDISGQDQ-UDXKYWSNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3S,6S)-6,7-dimethyl-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxylate
• IUPAC Traditional name: sodium (3S,6S)-6,7-dimethyl-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxylate

Database IDs

• PubChem SID: 164248845
• PubChem CID: 23702116

CALCULATED PROPERTIES

• Acid pKa: 4.0015826
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.068558276
• LogD (pH = 7.4): -1.5816408
• Log P: 1.5765208
• Molar Refractivity: 60.5404 cm^3
• Polarizability: 19.932186 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds