1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-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: 188834
• Molecular Formular: C29H39NO4
• Molecular Mass: 465.62426
• Monoisotopic Mass: 465.28790873
• SMILES: c12C(CC(c3c4c(cc(c3)C(C)(C)C)C(CC4)(C)C)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2cc(cc3c2CCC3(C)C)C(C)(C)C)O)C)cc2c1OCO2
• InChI: InChI=1S/C29H39NO4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)23(31)15-22-25-17(9-11-30(22)6)12-24-26(27(25)32-7)34-16-33-24/h12-14,22-23,31H,8-11,15-16H2,1-7H3
• InChIKey: XVPULKCGCVRRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-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-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanol

Database IDs

• PubChem SID: 164244744
• PubChem CID: 3700100

CALCULATED PROPERTIES

• Acid pKa: 14.443615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6660535
• LogD (pH = 7.4): 5.3477955
• Log P: 5.7737665
• Molar Refractivity: 135.8219 cm^3
• Polarizability: 52.89417 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds