(2R,3S,5R,6R,10R)-10-hexyl-2,6-dihydroxy-4,9-dioxatricyclo[5.3.0.03,5]dec-1(7)-en-8-one

• ChemBase ID: 127829
• Molecular Formular: C14H20O5
• Molecular Mass: 268.3056
• Monoisotopic Mass: 268.13107374
• SMILES: O=C1O[C@H](CCCCCC)C2=C1[C@@H](O)[C@@H]1[C@@H](O1)[C@@H]2O
• Canonical SMILES: CCCCCC[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1O[C@@H]1[C@@H]2O
• InChI: InChI=1S/C14H20O5/c1-2-3-4-5-6-7-8-9(14(17)18-7)11(16)13-12(19-13)10(8)15/h7,10-13,15-16H,2-6H2,1H3/t7-,10-,11-,12+,13-/m1/s1
• InChIKey: OHAVJEXAZZCXML-KDRYVUTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R,6R,10R)-10-hexyl-2,6-dihydroxy-4,9-dioxatricyclo[5.3.0.0^3,^5]dec-1(7)-en-8-one
• IUPAC Traditional name: integrasone
• Synonyms: (+)-Integrasone; Integrasone

Database IDs

• CAS Number: 689278-00-0
• PubChem SID: 162222147
• PubChem CID: 3009420
• Wikipedia Title: Integrasone

CALCULATED PROPERTIES

• Acid pKa: 12.944585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1804
• LogD (pH = 7.4): 1.1803988
• Log P: 1.1804
• Molar Refractivity: 66.569 cm^3
• Polarizability: 26.856579 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true