1a-(2H3)methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl](2H4)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

• ChemBase ID: 179549
• Molecular Formular: C31H46O3
• Molecular Mass: 466.69514
• Monoisotopic Mass: 466.34469533
• SMILES: c1ccc2c(c1)C(=O)C1(C(C2=O)(O1)C)C/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
• Canonical SMILES: CC(CCCC(CCCC(C)C)C)CCC/C(=C/CC12OC2(C)C(=O)c2c(C1=O)cccc2)/C
• InChI: InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
• InChIKey: KUTXFBIHPWIDJQ-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1a-(^2H₃)methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl](^2H₄)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione
• IUPAC Traditional name: 1a-(^2H₃)methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl](^2H₄)naphtho[2,3-b]oxirene-2,7-dione
• Synonyms: 1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-naphth[2,3-b]oxirene-2,7-dione-d7; 2,3-Epoxyphylloquinone-d7; Phylloquinone-d7 Oxide; Phylloquinone-d7 Epoxide; Phylloquinone-2,3-epoxide-d7; Vitamin K-d7 2,3-Epoxide; Vitamin K-d7 Epoxide; Vitamin K-d7 Oxide; Vitamin K1-d7 Oxide; Vitamin K1-d7 Epoxide; Vitamin K1-d7 2,3-Epoxide

Database IDs

• PubChem SID: 164235459
• PubChem CID: 71752981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.222649
• LogD (pH = 7.4): 9.222649
• Log P: 9.222649
• Molar Refractivity: 141.6885 cm^3
• Polarizability: 55.514015 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - V676102

A labelled metabolite of Vitamin K1 (V676080).

REFERENCES

• Smee, D.F., et al.: Antimicrob. Agents Chemother., 23, 676 (1983)
• Miyamoto, T., et al.: Biochem. Pharmacol., 35, 839 (1983)