2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 167889
• Molecular Formular: C31H48O2
• Molecular Mass: 452.71162
• Monoisotopic Mass: 452.36543078
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)C)CCC(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
• Canonical SMILES: C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC(CCC1=C(C)C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3/t23-,24-,25?/m1/s1
• InChIKey: XOQNYHSBHIIJMQ-AEAWWFNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]naphthalene-1,4-dione
• Synonyms: 2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione; β,γ-Dihydro Vitamin K1

Database IDs

• CAS Number: 64236-23-3
• PubChem SID: 162262022
• PubChem CID: 10253354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.102025
• LogD (pH = 7.4): 10.102025
• Log P: 10.102025
• Molar Refractivity: 142.1068 cm^3
• Polarizability: 55.571667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D455055

Vitamin K1 derivative; a compound formed during hydrogenation of oils containing Vitamin K1.

REFERENCES

• Booth, S., et al.: Lipids, 31, 709 (1996)
• Piironen, V., et al.: Food Chem., 59, 473 (1996)