(1S,4S,8R,10R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid

• ChemBase ID: 305437
• Molecular Formular: C14H14O6
• Molecular Mass: 278.25736
• Monoisotopic Mass: 278.07903817
• SMILES: [C@H]12[C@@H]3[C@H](OC=C1C(=O)O)O[C@H]1[C@@]3(C=C2)OC(=O)[C@H]1CC
• Canonical SMILES: CC[C@@H]1C(=O)O[C@@]23[C@@H]1O[C@@H]1[C@H]3[C@H](C=C2)C(=CO1)C(=O)O
• InChI: InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10+,13+,14-/m0/s1
• InChIKey: GRJLGDWPUYQSHL-DQDOGHDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,8R,10R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0^1,^1^0.0^4,^1^4]tetradeca-2,5-diene-5-carboxylic acid
• IUPAC Traditional name: (1S,4S,8R,10R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0^1,^1^0.0^4,^1^4]tetradeca-2,5-diene-5-carboxylic acid
• Synonyms: β-Dihydroplumericinic acid

Database IDs

• CAS Number: 59204-61-4

CALCULATED PROPERTIES

• Acid pKa: 4.348094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.112955496
• LogD (pH = 7.4): -1.8607484
• Log P: 1.0667144
• Molar Refractivity: 65.2315 cm^3
• Polarizability: 25.93616 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder