(6aR,10aR)-6,6,9-trimethyl-3-pentyl-1H,4H,6H,6aH,7H,10H,10aH-cyclohexa[c]isochromene-1,4-dione

• ChemBase ID: 127730
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: O=C1C2=C([C@H]3[C@H](C(O2)(C)C)CC=C(C3)C)C(=O)C=C1CCCCC
• Canonical SMILES: CCCCCC1=CC(=O)C2=C(C1=O)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
• InChI: InChI=1S/C21H28O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16-/m1/s1
• InChIKey: GOZGLSHDDOJPJS-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1H,4H,6H,6aH,7H,10H,10aH-cyclohexa[c]isochromene-1,4-dione
• IUPAC Traditional name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,10H,10aH-cyclohexa[c]isochromene-1,4-dione
• Synonyms: HU-336

Database IDs

• PubChem SID: 162222048
• PubChem CID: 11370880
• Chemspider ID: 9545797
• Wikipedia Title: HU-336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8146896
• LogD (pH = 7.4): 4.8146896
• Log P: 4.8146896
• Molar Refractivity: 98.6106 cm^3
• Polarizability: 37.334328 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true