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-ol

• ChemBase ID: 190442
• Molecular Formular: C30H41NO4
• Molecular Mass: 479.65084
• Monoisotopic Mass: 479.3035588
• SMILES: c12C(CC(c3cc4c(C(C(CC4(C)C)C)(C)C)cc3C)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2cc3c(cc2C)C(C)(C)C(CC3(C)C)C)O)C)cc2c1OCO2
• InChI: InChI=1S/C30H41NO4/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/h11-13,18,23-24,32H,9-10,14-16H2,1-8H3
• InChIKey: KIIPWXWTCHRTLY-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-ol
• 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}ethanol

Database IDs

• PubChem SID: 164246352
• PubChem CID: 5252890

CALCULATED PROPERTIES

• Acid pKa: 14.460265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9397674
• LogD (pH = 7.4): 5.6260304
• Log P: 6.0607853
• Molar Refractivity: 140.3705 cm^3
• Polarizability: 54.738068 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds