7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-propyl-2H-chromen-2-one

• ChemBase ID: 203627
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: N1(C(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-2-5-16-12-22(26)29-20-13-18(7-8-19(16)20)28-15-21(25)24-11-10-23(27)9-4-3-6-17(23)14-24/h7-8,12-13,17,27H,2-6,9-11,14-15H2,1H3/t17-,23-/m0/s1
• InChIKey: XNGDYRYTOUCVKS-SBUREZEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-propylchromen-2-one

Database IDs

• PubChem SID: 164259537
• PubChem CID: 11875787

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5139382
• LogD (pH = 7.4): 2.513938
• Log P: 2.5139382
• Molar Refractivity: 109.2977 cm^3
• Polarizability: 42.540215 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds