2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 183894
• Molecular Formular: C37H63NO5
• Molecular Mass: 601.89982
• Monoisotopic Mass: 601.47062412
• SMILES: c12c(c(c(c(c1C)C)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)C)CCC(O2)(CCCC(CCCC(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C37H63NO5/c1-24(2)16-13-17-25(3)18-14-19-26(4)20-15-22-37(12)23-21-31-29(7)32(27(5)28(6)33(31)42-37)41-34(39)30(8)38-35(40)43-36(9,10)11/h24-26,30H,13-23H2,1-12H3,(H,38,40)/t25?,26?,30-,37?/m1/s1
• InChIKey: YOMQSXNDUPRIJJ-DOEFZRNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164239804
• PubChem CID: 16395829

CALCULATED PROPERTIES

• Acid pKa: 13.227202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 11.555275
• LogD (pH = 7.4): 11.555275
• Log P: 11.555275
• Molar Refractivity: 177.2522 cm^3
• Polarizability: 69.70548 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds