(1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase ID: 201843
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)O)C=C3)CN(C1=O)CCCOC
• Canonical SMILES: COCCCN1C[C@]23[C@H](C1=O)C([C@@H](O2)C=C3)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-18-6-2-5-14-7-13-4-3-8(19-13)9(12(16)17)10(13)11(14)15/h3-4,8-10H,2,5-7H2,1H3,(H,16,17)/t8-,9?,10+,13-/m1/s1
• InChIKey: GMXUANDJYZKPIU-STJJODOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: (1S,5R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

Database IDs

• PubChem SID: 164257753
• PubChem CID: 16399946

CALCULATED PROPERTIES

• Polarizability: 25.484116 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9351099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4033604
• LogD (pH = 7.4): -4.0265856
• Log P: -0.83148676
• Molar Refractivity: 65.8604 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds