methyl (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate

• ChemBase ID: 201352
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C18H23NO5/c1-22-17(20)19-9-8-18(21)7-3-2-4-13(18)16(19)12-5-6-14-15(10-12)24-11-23-14/h5-6,10,13,16,21H,2-4,7-9,11H2,1H3/t13-,16-,18-/m0/s1
• InChIKey: ADMHCUGDCQFUMO-OWQGQXMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: methyl (1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinoline-2-carboxylate

Database IDs

• PubChem SID: 164257262
• PubChem CID: 908807

CALCULATED PROPERTIES

• Acid pKa: 14.449512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0251536
• LogD (pH = 7.4): 2.0251536
• Log P: 2.0251536
• Molar Refractivity: 86.0343 cm^3
• Polarizability: 34.154453 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds