1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-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: 187909
• Molecular Formular: C29H37NO4
• Molecular Mass: 463.60838
• Monoisotopic Mass: 463.27225867
• SMILES: c12c(C(C(C1(C)C)C)(C)C)cc(c(C(=O)CC1c3c(c4c(cc3CCN1C)OCO4)OC)c2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc3c(cc2C)C(C(C3(C)C)C)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C29H37NO4/c1-16-11-20-21(29(5,6)17(2)28(20,3)4)13-19(16)23(31)14-22-25-18(9-10-30(22)7)12-24-26(27(25)32-8)34-15-33-24/h11-13,17,22H,9-10,14-15H2,1-8H3
• InChIKey: KFDBHIJGICYITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243819
• PubChem CID: 3333282

CALCULATED PROPERTIES

• Acid pKa: 15.587949
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.551688
• LogD (pH = 7.4): 5.8203416
• Log P: 5.931354
• Molar Refractivity: 134.9301 cm^3
• Polarizability: 52.33187 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds