6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 202707
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H31NO5/c1-15-17(3)31-22-13-23-21(12-20(15)22)16(2)19(25(29)32-23)7-8-24(28)27-11-10-26(30)9-5-4-6-18(26)14-27/h12-13,18,30H,4-11,14H2,1-3H3/t18-,26-/m0/s1
• InChIKey: HCOCIDUQXBEECN-QYBDOPJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258617
• PubChem CID: 16400309

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1410365
• LogD (pH = 7.4): 3.1410408
• Log P: 3.1410408
• Molar Refractivity: 121.8044 cm^3
• Polarizability: 47.910046 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds