2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}propanoic acid

• ChemBase ID: 188977
• Molecular Formular: C15H23NO8
• Molecular Mass: 345.34502
• Monoisotopic Mass: 345.1423667
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)O)C)OC(O2)(C)C
• Canonical SMILES: OC(=O)C(NC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C15H23NO8/c1-6(12(18)19)16-11(17)9-7-8(22-14(2,3)21-7)10-13(20-9)24-15(4,5)23-10/h6-10,13H,1-5H3,(H,16,17)(H,18,19)/t6?,7-,8+,9?,10-,13-/m1/s1
• InChIKey: FHLRNMBOHDMUAS-RAJKELFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}propanoic acid
• IUPAC Traditional name: 2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164244887
• PubChem CID: 16397227

CALCULATED PROPERTIES

• Acid pKa: 3.3456995
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.8833368
• LogD (pH = 7.4): -3.1599479
• Log P: 0.25606555
• Molar Refractivity: 77.5022 cm^3
• Polarizability: 31.642937 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds