4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanoic acid

• ChemBase ID: 119467
• Molecular Formular: C19H28O8
• Molecular Mass: 384.42082
• Monoisotopic Mass: 384.17841786
• SMILES: [C@]123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1
• InChIKey: FIHJKUPKCHIPAT-AXFKQHSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanoic acid
• IUPAC Traditional name: 4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanoic acid
• Synonyms: 4-oxo-4-(((3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)butanoic acid

Database IDs

• PubChem SID: 162107610
• PubChem CID: 9821433

CALCULATED PROPERTIES

• Acid pKa: 3.768143
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3712845
• LogD (pH = 7.4): -0.17246954
• Log P: 3.1042538
• Molar Refractivity: 89.9541 cm^3
• Polarizability: 37.044033 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds