(3aR,8aR,9aR)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 213054
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H35NO5/c1-25-6-4-7-26(15-31-26)23(25)11-18-19(24(28)32-22(18)12-25)14-27-8-5-16-9-20(29-2)21(30-3)10-17(16)13-27/h9-10,18-19,22-23H,4-8,11-15H2,1-3H3/t18-,19?,22-,23?,25-,26?/m1/s1
• InChIKey: RVNNKVFSKICXBT-YBGIXXDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164268964
• PubChem CID: 16404825

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.64399934
• LogD (pH = 7.4): 2.4175315
• Log P: 3.2405472
• Molar Refractivity: 120.6823 cm^3
• Polarizability: 47.780254 Å^3
• Polar Surface Area: 60.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds