(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 212780
• Molecular Formular: C24H31NO2
• Molecular Mass: 365.50844
• Monoisotopic Mass: 365.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCc3c(C1)cccc3)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C24H31NO2/c1-16-6-5-10-24(2)13-22-19(12-21(16)24)20(23(26)27-22)15-25-11-9-17-7-3-4-8-18(17)14-25/h3-4,7-8,19-22H,1,5-6,9-15H2,2H3/t19-,20?,21?,22-,24-/m1/s1
• InChIKey: NGDNTENCUITPCQ-BQLVCVCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268690
• PubChem CID: 16404654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2984792
• LogD (pH = 7.4): 2.9605262
• Log P: 4.4086576
• Molar Refractivity: 107.8177 cm^3
• Polarizability: 42.54481 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds