2-(2H3)methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydro(2H4)naphthalene-1,4-dione

• ChemBase ID: 140720
• Molecular Formular: C31H46O2
• Molecular Mass: 450.69574
• Monoisotopic Mass: 450.34978071
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)C)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• Canonical SMILES: C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
• InChI: InChI=1S/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/t23-,24-/m1/s1
• InChIKey: MBWXNTAXLNYFJB-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydro(^2H₄)naphthalene-1,4-dione; 2-(^2H₃)methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydro(^2H₄)naphthalene-1,4-dione
• IUPAC Traditional name: 2-(^2H₃)methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl](^2H₄)naphthalene-1,4-dione; 2-(^2H₃)methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl](^2H₄)naphthalene-1,4-dione
• Synonyms: 2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-1,4-naphthalenedione-d7; Konakion-d7; Mephyton-d7; Phytonadione-d7; Phytylmenadione-d7; Phytylmenaquinone-d7; Synthex P-d7; Veda K1-d7; Veta K1-d7; Vitamin K1(20)-d7; trans-Phylloquinone-d7; α-Phylloquinone-d7; 2',3'-trans-Vitamin K1-d7; Vitamin K1-d7; 2-methyl-3-phytyl-1,4-naphthoquinone--d7 (5,6,7,8-d4, 2-methyl-d3); 3-Phytylmenadione-d7 (5,6,7,8-d4, 2-methyl-d3); Phylloquinone-d7 (5,6,7,8-d4, 2-methyl-d3); Vitamin K1-d7 (5,6,7,8-d4, 2-methyl-d3); Vitamin K-d7 (5,6,7,8-d4, 2-methyl-d3); 2-甲基-3-植基-1,4-萘醌-d7(5,6,7,8-d4,2-甲基-d3); 3-叶绿醌-d7(5,6,7,8-d4,2-甲基-d3); 叶绿醌-d7(5,6,7,8-d4,2-甲基-d3); 维生素 K1-d7(5,6,7,8-d4,2-甲基-d3); 维生素 K-d7(5,6,7,8-d4,2-甲基-d3)

Database IDs

• PubChem SID: 162234960
• PubChem CID: 71310504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.696445
• LogD (pH = 7.4): 9.696445
• Log P: 9.696445
• Molar Refractivity: 142.9568 cm^3
• Polarizability: 55.359966 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Oil
• Melting Point: -20 °C
• Density: 0.999 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 2

Product Information

• Purity: 98% (CP Sum of E & Z Isomers)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 457.60 by atom % calculation
• Empirical Formula (Hill Notation): C31D7H39O2

DETAILS

Sigma Aldrich - 705470

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - V676083

Labelled Vitamin K1 (V676080). Occurs widely in green plants, algae, photosynthetic bacteria.

REFERENCES

• Hassan, M.M.A., et al.: Anal. Profiles Drug Subs., 17, 449 (1988)
• Breton, J., et al.: Biochemistry, 33, 12405 (1988)
• Dowd, P., et al.: Science, 269, 1684 (1988)