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}acetic acid

• ChemBase ID: 189110
• Molecular Formular: C14H21NO8
• Molecular Mass: 331.31844
• Monoisotopic Mass: 331.12671664
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)O)OC(O2)(C)C
• Canonical SMILES: OC(=O)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C14H21NO8/c1-13(2)20-7-8(21-13)10-12(23-14(3,4)22-10)19-9(7)11(18)15-5-6(16)17/h7-10,12H,5H2,1-4H3,(H,15,18)(H,16,17)/t7-,8+,9?,10-,12-/m1/s1
• InChIKey: GGSFFXKXAVNAID-MNZNXEGSSA-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}acetic acid
• IUPAC Traditional name: {[(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}acetic acid

Database IDs

• PubChem SID: 164245020
• PubChem CID: 16397252

CALCULATED PROPERTIES

• Acid pKa: 3.3171093
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.479305
• LogD (pH = 7.4): -3.7351193
• Log P: -0.3126987
• Molar Refractivity: 73.0083 cm^3
• Polarizability: 29.832111 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