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-ol hydrochloride

• ChemBase ID: 189899
• Molecular Formular: C29H40ClNO4
• Molecular Mass: 502.0852
• Monoisotopic Mass: 501.26458645
• SMILES: c12c(C(C(C1(C)C)C)(C)C)cc(c(c2)C(CC1c2c(c3c(cc2CCN1C)OCO3)OC)O)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(c2cc3c(cc2C)C(C(C3(C)C)C)(C)C)O)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C29H39NO4.ClH/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;/h11-13,17,22-23,31H,9-10,14-15H2,1-8H3;1H
• InChIKey: AANNTCJZOAREFY-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-ol hydrochloride
• 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}ethanol hydrochloride

Database IDs

• PubChem SID: 164245809
• PubChem CID: 52993668

CALCULATED PROPERTIES

• Acid pKa: 14.458683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4965758
• LogD (pH = 7.4): 5.1823764
• Log P: 5.6162167
• Molar Refractivity: 135.7695 cm^3
• Polarizability: 52.894665 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Enantomers
• Classification: Rare Derivatives of Natural Compounds