ethyl 2-amino-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase ID: 181738
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: C1(=C(OC2=C(C1c1cc(c(c(c1)OC)OC)OC)CCC(C2)(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C(C1c1cc(OC)c(c(c1)OC)OC)CCC(C2)(C)C
• InChI: InChI=1S/C23H31NO6/c1-7-29-22(25)19-18(13-10-15(26-4)20(28-6)16(11-13)27-5)14-8-9-23(2,3)12-17(14)30-21(19)24/h10-11,18H,7-9,12,24H2,1-6H3
• InChIKey: RRJLACOPSRNMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-4,5,6,8-tetrahydrochromene-3-carboxylate

Database IDs

• PubChem SID: 164237648
• PubChem CID: 3569286

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.162446
• LogD (pH = 7.4): 3.1647751
• Log P: 3.164805
• Molar Refractivity: 124.2744 cm^3
• Polarizability: 44.335827 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds