(3aS,5aS,9bS)-5a,9-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185604
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCc3c(C1)cccc3)CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C24H27NO3/c1-15-20(26)8-11-24(2)10-7-18-19(23(27)28-22(18)21(15)24)14-25-12-9-16-5-3-4-6-17(16)13-25/h3-6,8,11,18-19,22H,7,9-10,12-14H2,1-2H3/t18-,19?,22-,24-/m0/s1
• InChIKey: MDMLHUFQOLDZMS-JXVKTPKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-5a,9-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5a,9-dimethyl-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241514
• PubChem CID: 16396347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1887275
• LogD (pH = 7.4): 2.9624755
• Log P: 3.7935138
• Molar Refractivity: 110.2561 cm^3
• Polarizability: 42.362854 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds