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

• ChemBase ID: 193553
• Molecular Formular: C17H27NO8
• Molecular Mass: 373.39818
• Monoisotopic Mass: 373.17366683
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)O)C(C)C)OC(O2)(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/t8?,9-,10+,11+,12-,15-/m1/s1
• InChIKey: VBVNAGGXPWGYAJ-CXSWMRDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249463
• PubChem CID: 16398133

CALCULATED PROPERTIES

• Acid pKa: 3.4700377
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8769002
• LogD (pH = 7.4): -2.240559
• Log P: 1.1435608
• Molar Refractivity: 86.4978 cm^3
• Polarizability: 35.27328 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds