7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 226919
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)(C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H29NO6/c1-21(2)11-17(25)20-16(24)9-15(10-18(20)29-21)28-13-19(26)23-8-7-22(27)6-4-3-5-14(22)12-23/h9-10,14,24,27H,3-8,11-13H2,1-2H3/t14-,22-/m0/s1
• InChIKey: DQZZSBADVBDGNP-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-5-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one

Database IDs

• PubChem SID: 164282829
• PubChem CID: 71754064

CALCULATED PROPERTIES

• Acid pKa: 9.876386
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8971786
• LogD (pH = 7.4): 1.8957607
• Log P: 1.8971968
• Molar Refractivity: 106.3673 cm^3
• Polarizability: 41.50202 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds