7-hydroxy-3-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 197250
• Molecular Formular: C38H54O5
• Molecular Mass: 590.83236
• Monoisotopic Mass: 590.39712483
• SMILES: c12c(c(c(Oc3c(=O)c4c(oc3)cc(cc4)O)c(c1C)C)C)CC[C@](O2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
• Canonical SMILES: C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)Oc1coc2c(c1=O)ccc(c2)O)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C38H54O5/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-38(8)21-19-31-29(7)36(27(5)28(6)37(31)43-38)42-34-23-41-33-22-30(39)17-18-32(33)35(34)40/h17-18,22-26,39H,9-16,19-21H2,1-8H3/t25-,26-,38-/m1/s1
• InChIKey: BNDJSXGDRHCEBG-RRSLNQCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164253160
• PubChem CID: 16398933

CALCULATED PROPERTIES

• Acid pKa: 6.333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 11.701911
• LogD (pH = 7.4): 10.692904
• Log P: 11.760981
• Molar Refractivity: 176.8315 cm^3
• Polarizability: 68.48769 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds