1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 187892
• Molecular Formular: C30H39NO4
• Molecular Mass: 477.63496
• Monoisotopic Mass: 477.28790873
• SMILES: c12C(CC(=O)c3cc4c(C(C(CC4(C)C)C)(C)C)cc3C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc3c(cc2C)C(C)(C)C(CC3(C)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C30H39NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23H,9-10,14-16H2,1-8H3
• InChIKey: BHGMUXZBNIUQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164243802
• PubChem CID: 3718420

CALCULATED PROPERTIES

• Acid pKa: 15.590493
• H Acceptors: 5
• LogD (pH = 5.5): 4.9949007
• LogD (pH = 7.4): 6.2645884
• Log P: 6.3759227
• Molar Refractivity: 139.5311 cm^3
• Polarizability: 54.175053 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Donor: 0

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds