(6aR,9R,10aR)-3-(1-hexylcyclobutyl)-6,6-dimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol

• ChemBase ID: 125770
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• SMILES: CCCCCCC1(CCC1)c1cc(c2c(c1)OC([C@H]1[C@H]2C[C@@H](CC1)O)(C)C)O
• Canonical SMILES: CCCCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](O)CC1)(C)C
• InChI: InChI=1S/C25H38O3/c1-4-5-6-7-11-25(12-8-13-25)17-14-21(27)23-19-16-18(26)9-10-20(19)24(2,3)28-22(23)15-17/h14-15,18-20,26-27H,4-13,16H2,1-3H3/t18-,19-,20-/m1/s1
• InChIKey: CSXKNESDVLECTJ-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6aR,9R,10aR)-3-(1-hexylcyclobutyl)-6,6-dimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
• IUPAC Traditional name: (6aR,9R,10aR)-3-(1-hexylcyclobutyl)-6,6-dimethyl-6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
• Synonyms: AM-2389

Database IDs

• CAS Number: 1256842-49-5
• PubChem SID: 162220117
• PubChem CID: 49783410
• Chemspider ID: 26333264
• Wikipedia Title: AM-2389

CALCULATED PROPERTIES

• Acid pKa: 9.982205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.133031
• LogD (pH = 7.4): 6.131917
• Log P: 6.133045
• Molar Refractivity: 114.0289 cm^3
• Polarizability: 44.879063 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false