3-(ethoxycarbonyl)-2,3-bis(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentanoate

• ChemBase ID: 796244
• Molecular Formular: C30H37O6-
• Molecular Mass: 493.61118
• Monoisotopic Mass: 493.2590139
• SMILES: C(C(=O)OCC)(C1CCc2c(ccc(c2)OC)C1)(C(C(=O)[O-])C1CCc2c(ccc(c2)OC)C1)CC
• Canonical SMILES: CCOC(=O)C(C(C1CCc2c(C1)ccc(c2)OC)C(=O)[O-])(C1CCc2c(C1)ccc(c2)OC)CC
• InChI: InChI=1S/C30H38O6/c1-5-30(29(33)36-6-2,24-12-9-22-18-26(35-4)14-11-20(22)16-24)27(28(31)32)23-8-7-21-17-25(34-3)13-10-19(21)15-23/h10-11,13-14,17-18,23-24,27H,5-9,12,15-16H2,1-4H3,(H,31,32)/p-1
• InChIKey: GTVCGIPDTJMLBZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-2,3-bis(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentanoate
• IUPAC Traditional name: 3-(ethoxycarbonyl)-2,3-bis(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentanoate
• Synonyms: ethyl 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate(6-methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 108975-09-3

CALCULATED PROPERTIES

• Acid pKa: 4.1987906
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.274914
• LogD (pH = 7.4): 3.5604649
• Log P: 6.5947437
• Molar Refractivity: 149.2384 cm^3
• Polarizability: 53.974926 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%